We are currently updating the database - data may be missing for the next 10 minutes. We apologize for any inconvenience.

Bovine Rumen Metabolome Database



Showing metabocard for trans-Aconitic acid (RMDB00958)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2005-11-16 15:48:42
Update Date 2009-10-28 14:30:49
Accession Number RMDB00958
Common Name trans-Aconitic acid
Description trans-Aconitic acid is normally present in normal human urine, and it has been suggested that is present in larger amounts with Reye's syndrome and organic aciduria. trans-Aconitic acid is a substrate of enzyme trans-aconitate 2-methyltransferase (EC 2.1.1.144) (PMID: 7096501, 4019674, 2950263)
Synonyms
  1. (1E)-1-propene-1,2,3-tricarboxylic acid
  2. (1E)-Prop-1-ene-1,2,3-tricarboxylic
  3. acid
  4. (1E)1-Propene-1,2,3-tricarboxylate
  5. (1E)1-Propene-1,2,3-tricarboxylic acid
  6. (E)-1-propene-1,2,3-tricarboxylic acid
  7. (E)-Aconitic acid
  8. 1-trans-Propene-1,2,3-tricarboxylic acid
  9. 1-Propene-1-trans-2,3-tricarboxylic acid
  10. trans-Aconitic acid
  11. TRA
  12. trans-1-Propene-1,2,3-tricarboxylic acid
  13. trans-Aconitate
  14. trans-Propene-1,2,3-tricarboxylic acid
Chemical IUPAC Name (E)-prop-1-ene-1,2,3-tricarboxylic acid
Chemical Formula C6H6O6
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Organic acids
Class
  • Tricarboxylic Acids
Sub Class
  • Short chain tricarboxylic acids
Family
  • Microbial_Metabolite
Species
  • carboxylic acid; alkene
Biofunction
Application
Source
  • Endogenous
Average Molecular Weight 174.108
Monoisotopic Molecular Weight 174.016434
Isomeric SMILES OC(=O)CC(=C/C(O)=O)C(O)=O
Canonical SMILES OC(=O)CC(=CC(O)=O)C(O)=O
KEGG Compound ID C02341 Link Image
BioCyc ID CPD-225 Link Image
BiGG ID Not Available
Wikipedia Link Not Available
METLIN ID Not Available
PubChem Compound 444212 Link Image
PubChem Substance 35241074 Link Image
ChEBI ID 32806 Link Image
CAS Registry Number 4023-65-8
InChI Identifier InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
Synthesis Reference Gutierrez, Eddie N.; Lamberti, Vincent. Preparation of aconitic acid. U.S. (1978), 5 pp. CODEN: USXXAM US 4123459 19781031 CAN 90:103423 AN 1979:103423
Melting Point (Experimental) 187 - 191 oC
Experimental Water Solubility 472.5 mg/mL [HMP experimental] Source: PhysProp
Predicted Water Solubility 6.72 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge -3
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity -0.41 [Predicted by ALOGPS]; -1.1 [Predicted by PubChem via XLOGP] Calculated using ALOGPS
Material Safety Data Sheet (MSDS)
MOL File Show Link Image
SDF File Show Link Image
PDB File Show Link Image
2D Structure
3D Structure
Experimental PDB ID Not Available
Experimental 1H NMR Spectrum Not Available
Experimental 13C NMR Spectrum Not Available
Experimental 13C HSQC Spectrum Not Available
Predicted 1H NMR Spectrum Show Image
Show Peaklist
Predicted 13C NMR Spectrum Show Image
Show Peaklist
Mass Spectrum
Low Energy
Download File
Show Experimental Conditions Link Image
Medium Energy
Download File
Show Experimental Conditions Link Image
High Energy
Download File
Show Experimental Conditions Link Image
Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location
  • Cytoplasm
Biofluid Location
  • Rumen
Tissue Location Not Available
Concentrations (Normal)
Biofluid Rumen
Value 7000 N/A
Age N/A
Sex Both
Condition Normal
Breed Not Available
Experimental Condition Not Available
Comments Not Available
References
Concentrations (Abnormal) Not Available
Pathway Names Not Available
HMDB Pathways Not Available
KEGG Pathways Not Available
SimCell Pathways Not Available
General References Not Available
Metabolic Enzymes
  1. RecQ protein-like (DNA helicase Q1-like)
  2. Polymerase (DNA-directed), delta interacting protein 3
Enzyme 1 [top]
Enzyme 1 ID 559
Enzyme 1 Name RecQ protein-like (DNA helicase Q1-like)
Enzyme 1 Synonyms Not Available
Enzyme 1 Gene Name RECQL
Enzyme 1 Protein Sequence >RecQ protein-like (DNA helicase Q1-like)
MASISALSEELDSITSELHAVDIQIQELLERQQELIQKKNVLTKRIKLCLEDSDAGESSE
CDSSPASWNKEDFPWSGKVKDVLQNVFKLQKFRPLQLETINVTMSGKEVFLVMPTGGGKS
LCYQLPALCSDGFTLVICPLISLMEDQLMVLKQLGISATMLNASSPKEHVKWVHAEMVNK
NSKLKLIYVTPEKIAKSKMFMSRLEKAYEARRFTRIAVDEVHCCSQWGHDFRPDYKALGI
LKRQFPNASLIGLTATATSHVLKDAQKILCVEKCFTFTASFNRPNLYYEVRQKPSNTEDF
IEDIVKLINGRYKGQSGIIYCFSQKDSEQVTISLQKLGIPAGAYHANMEPEDKTKVHRRW
AANEIQVVVATVAFGMGIDKPDVRFVIHHSMSKSMENYYQESGRAGRDDMKADCILYYGF
GDIFRISSMVVMENVGQQKLYEMVSYCQNINKCRRVLIAQHFDEVWSPEACNKMCDNCCK
EISFERKNVTAYCRDLIKILKQAEDLNEKLTPLKLIDSWMGKGASKLRVAGLAPPTLPRE
DLEKIIAHFLIQQYLKEDYSFTAYATISYLKVGPKANLLNNEAHVITMRVKKPTQNCFRT
ESPQTCHSEGTNKKREEKTPRNFLKRSANMLQQPDCKNTGAKKRKIDNA
Enzyme 1 Number of Residues 649
Enzyme 1 Molecular Weight 73812.7
Enzyme 1 Theoretical pI 8.66
Enzyme 1 GO Classification
Function
Process
Component
Enzyme 1 General Function Involved in ATP binding
Enzyme 1 Specific Function Not Available
Enzyme 1 Pathways Not Available
Enzyme 1 Reactions Not Available
Enzyme 1 Pfam Domain Function
Enzyme 1 Signals
  • None
Enzyme 1 Transmembrane Regions
  • None
Enzyme 1 Essentiality Not Available
Enzyme 1 GenBank ID Protein 117306200 Link Image
Enzyme 1 UniProtKB/Swiss-Prot ID A0JN36 Link Image
Enzyme 1 UniProtKB/Swiss-Prot Entry Name A0JN36_BOVIN Link Image
Enzyme 1 PDB ID Not Available
Enzyme 1 Cellular Location Not Available
Enzyme 1 Gene Sequence >1950 bp
ATGGCATCCATTTCAGCTCTGAGTGAGGAACTAGATTCTATAACAAGTGAGCTACATGCA
GTAGACATTCAAATCCAGGAACTTCTGGAAAGGCAGCAGGAGCTCATTCAGAAAAAAAAC
GTACTAACGAAGAGAATAAAGCTGTGTTTAGAGGATTCCGATGCTGGGGAGAGCAGTGAA
TGTGATTCTTCACCTGCCTCTTGGAATAAAGAAGATTTTCCATGGTCTGGTAAAGTTAAA
GATGTTCTACAAAATGTCTTTAAACTGCAGAAGTTCAGGCCACTTCAGCTAGAAACTATT
AACGTCACAATGTCTGGAAAGGAGGTATTTCTCGTTATGCCTACAGGAGGGGGAAAGAGC
TTATGTTACCAGTTACCAGCATTGTGTTCAGATGGTTTTACCCTTGTGATTTGCCCACTA
ATCTCCCTTATGGAAGACCAGTTAATGGTTTTGAAACAATTAGGAATTTCAGCTACCATG
TTAAATGCTTCTAGTCCTAAGGAGCATGTGAAATGGGTTCATGCTGAAATGGTAAATAAA
AACTCCAAGCTAAAGCTAATTTATGTGACTCCAGAGAAAATTGCAAAAAGCAAAATGTTT
ATGTCAAGACTAGAAAAAGCCTATGAAGCAAGGAGATTTACCCGAATTGCTGTAGATGAA
GTTCATTGCTGTAGTCAGTGGGGACACGATTTCAGACCTGACTATAAGGCTCTTGGTATC
TTGAAGCGGCAGTTCCCTAATGCGTCACTAATTGGACTGACCGCAACAGCGACCAGTCAC
GTTTTGAAGGATGCTCAGAAAATATTGTGCGTTGAAAAATGTTTTACTTTCACGGCTTCT
TTTAATCGACCAAATCTCTATTATGAGGTTCGGCAGAAGCCCTCAAACACTGAAGATTTT
ATTGAGGACATTGTAAAGCTCATTAATGGAAGGTACAAGGGGCAATCAGGAATCATATAT
TGCTTTTCTCAGAAAGACTCTGAGCAAGTTACAATTAGTTTACAGAAACTGGGGATTCCT
GCAGGTGCATACCATGCCAATATGGAACCAGAAGATAAGACCAAGGTTCATAGAAGATGG
GCAGCGAATGAAATTCAGGTAGTTGTGGCAACAGTTGCATTTGGTATGGGAATTGATAAG
CCAGATGTGAGGTTTGTTATTCATCATTCAATGAGTAAATCTATGGAAAATTATTACCAA
GAGAGTGGCCGAGCAGGTCGAGATGACATGAAAGCAGACTGTATTTTGTATTATGGCTTT
GGAGATATATTCAGGATAAGTTCAATGGTGGTGATGGAAAATGTGGGACAACAAAAGCTT
TATGAGATGGTGTCCTACTGTCAAAACATAAACAAATGTCGCCGTGTATTGATAGCTCAA
CATTTTGATGAAGTATGGAGTCCAGAAGCATGTAACAAAATGTGTGATAACTGCTGTAAA
GAGATTTCATTTGAAAGAAAGAATGTAACTGCATACTGCAGGGATCTTATTAAGATCCTG
AAACAGGCTGAGGACCTGAATGAAAAGCTCACGCCACTAAAACTGATCGACTCCTGGATG
GGAAAGGGTGCCTCGAAATTGAGAGTAGCAGGCCTTGCTCCTCCCACACTTCCTCGTGAA
GACCTGGAGAAAATCATTGCACACTTTCTCATACAGCAGTATCTCAAAGAAGACTACAGT
TTTACAGCTTACGCTACCATTTCATATTTGAAAGTAGGACCTAAAGCTAACCTTCTGAAC
AACGAGGCACACGTTATTACCATGAGAGTAAAGAAGCCCACGCAGAACTGTTTCAGGACT
GAATCACCTCAAACCTGTCATTCTGAAGGAACTAATAAAAAGAGGGAAGAAAAAACTCCA
AGGAATTTCCTGAAGAGGTCTGCAAACATGCTTCAGCAACCTGATTGTAAGAATACAGGG
GCTAAGAAAAGAAAAATTGATAATGCATGA
Enzyme 1 GenBank Gene ID BC126495 Link Image
Enzyme 1 GeneCard ID RECQL Link Image
Enzyme 1 GenAtlas ID Not Available
Enzyme 1 HGNC ID Not Available
Enzyme 1 Chromosome Location Chromosome:1
Enzyme 1 Locus 12p12
Enzyme 1 SNPs SNPJam Report Link Image
Enzyme 1 General References Not Available
Enzyme 1 Metabolite References Not Available
Enzyme 2 [top]
Enzyme 2 ID 560
Enzyme 2 Name Polymerase (DNA-directed), delta interacting protein 3
Enzyme 2 Synonyms Not Available
Enzyme 2 Gene Name POLDIP3
Enzyme 2 Protein Sequence >Polymerase (DNA-directed), delta interacting protein 3
MADISLDELIRKRGAASKGRLNARPGVGGVRSRVGIQQSLLSQPARTATFQQRFDARQKI
GLSDARLKLGVKDAREKLLQKDARFRIKGKVQDAREMLNSRKQQSTVPQKPHQVADAREK
ISLKRNSPAAFMSPPIGTVTPALKLTKTIQVPQQKAMAPIHAHPAGMRINVVNNHQAKQN
LYDLDDDDDVIAPIPTKQMKFAASGSFLHHMAGVSSSKLSMSKALPLTKVVQNDAYTAPA
LSSSVRTKALTNMSRTLVNKEEPPKELPPAEPVLSPLEGTKMTVNNLHPRVTEEDIVELF
CVCGALKRARLVHPGVAEVVFVKKDDAITAYKKYNNRCLDGQPMKCNLHMNGNVITSDQP
ILLRLSDSPSVKKESELPRRVNSAPSSNPPAEVDPDTILKALFKSSGASVTTQPTEFKIK
L
Enzyme 2 Number of Residues 421
Enzyme 2 Molecular Weight 46121.9
Enzyme 2 Theoretical pI 10.68
Enzyme 2 GO Classification
Function
Process
Component
Enzyme 2 General Function Involved in nucleic acid binding
Enzyme 2 Specific Function Not Available
Enzyme 2 Pathways Not Available
Enzyme 2 Reactions Not Available
Enzyme 2 Pfam Domain Function
Enzyme 2 Signals
  • None
Enzyme 2 Transmembrane Regions
  • None
Enzyme 2 Essentiality Not Available
Enzyme 2 GenBank ID Protein 157279209 Link Image
Enzyme 2 UniProtKB/Swiss-Prot ID A7YW33 Link Image
Enzyme 2 UniProtKB/Swiss-Prot Entry Name A7YW33_BOVIN Link Image
Enzyme 2 PDB ID Not Available
Enzyme 2 Cellular Location Not Available
Enzyme 2 Gene Sequence >1266 bp
ATGGCCGACATCTCTCTGGACGAGCTCATCCGAAAGCGAGGAGCTGCATCGAAGGGGCGG
CTCAATGCCAGACCAGGAGTGGGAGGTGTCCGATCGCGTGTTGGGATCCAACAGAGCCTT
CTTAGCCAGCCAGCACGCACAGCCACCTTCCAGCAGAGGTTTGATGCCCGGCAGAAAATT
GGCCTCTCAGATGCCCGCCTCAAGCTGGGAGTCAAGGATGCCCGGGAAAAGCTTTTGCAG
AAAGATGCTCGGTTCCGGATCAAAGGGAAAGTGCAGGATGCCAGAGAGATGCTGAACTCG
CGCAAGCAGCAGAGCACAGTGCCCCAGAAGCCCCACCAGGTTGCTGATGCCCGGGAGAAA
ATCAGCTTGAAGCGGAATTCCCCTGCTGCCTTCATGAGCCCACCCATTGGGACAGTGACC
CCTGCTCTGAAGCTCACTAAAACCATCCAGGTTCCACAGCAGAAGGCCATGGCACCAATT
CATGCTCATCCTGCTGGAATGAGGATCAATGTCGTCAATAACCACCAGGCCAAACAGAAT
TTATACGACCTGGATGATGATGACGATGTTATAGCTCCCATTCCTACTAAACAGATGAAA
TTTGCAGCCTCAGGCAGCTTTCTCCACCACATGGCCGGGGTGAGCAGTTCCAAGCTGTCC
ATGTCCAAGGCCCTTCCTCTCACCAAAGTGGTTCAGAATGATGCGTACACTGCTCCTGCT
CTCTCCTCCTCTGTTCGGACAAAAGCCTTGACCAACATGTCCCGGACGTTGGTGAACAAG
GAGGAGCCCCCCAAAGAGCTGCCGCCTGCAGAGCCTGTCCTCAGCCCTTTGGAAGGCACC
AAGATGACCGTGAATAATCTGCACCCTCGAGTCACCGAGGAGGACATTGTTGAGCTTTTT
TGTGTTTGTGGAGCCCTGAAGCGTGCTCGGCTGGTCCATCCTGGGGTAGCAGAGGTGGTG
TTTGTAAAAAAGGACGATGCCATCACCGCGTATAAGAAGTACAACAACCGGTGTCTGGAT
GGGCAACCAATGAAGTGCAACCTCCACATGAATGGGAACGTTATCACCTCAGACCAGCCC
ATCCTGCTACGGCTGAGTGATAGCCCCTCAGTGAAAAAGGAGAGTGAGCTGCCTCGCAGA
GTGAATTCTGCCCCCTCATCCAACCCTCCAGCCGAAGTAGATCCTGACACCATCCTGAAG
GCGCTTTTCAAGTCATCGGGGGCCTCTGTGACCACACAGCCCACAGAATTCAAAATCAAA
CTTTGA
Enzyme 2 GenBank Gene ID BC134441 Link Image
Enzyme 2 GeneCard ID POLDIP3 Link Image
Enzyme 2 GenAtlas ID Not Available
Enzyme 2 HGNC ID Not Available
Enzyme 2 Chromosome Location Chromosome:2
Enzyme 2 Locus 22q13.2
Enzyme 2 SNPs SNPJam Report Link Image
Enzyme 2 General References Not Available
Enzyme 2 Metabolite References Not Available