CHEBI:132372 - triptocallic acid C

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ChEBI Name triptocallic acid C
ChEBI ID CHEBI:132372
Definition A hexacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter qingping liu
Supplier Information
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Formula C30H48O4
Net Charge 0
Average Mass 472.701
Monoisotopic Mass 472.35526
InChI InChI=1S/C30H48O4/c1-24(2)21(31)9-8-18-27(5)13-15-29(7)20-17-26(4,23(32)33)11-10-25(20,3)12-14-28(29,6)19(27)16-22-30(18,24)34-22/h18-22,31H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,25+,26+,27-,28+,29-,30-/m0/s1
InChIKey ICXWWEDNOSYVIP-FOACAYPJSA-N
SMILES C1[C@H](O)C([C@@]23[C@](C1)([H])[C@]4([C@](C[C@H]3O2)([C@@]5([C@@](CC4)([C@]6([C@@](CC[C@](C6)(C(O)=O)C)(C)CC5)[H])C)C)[H])C)(C)C
Metabolite of Species Details
Tripterygium hypoglaucum (NCBI:txid205465) See: Phytochem., 53, (2000), 715
Tripterygium wilfordii (NCBI:txid458696) See: Phytochem., 49, (1998), 1821
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
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ChEBI Ontology
Outgoing triptocallic acid C (CHEBI:132372) has role plant metabolite (CHEBI:76924)
triptocallic acid C (CHEBI:132372) is a epoxy monocarboxylic acid (CHEBI:23931)
triptocallic acid C (CHEBI:132372) is a hexacyclic triterpenoid (CHEBI:70994)
triptocallic acid C (CHEBI:132372) is a hydroxy monocarboxylic acid (CHEBI:35868)
IUPAC Name
(3R,4aR,4bS,6aR,6bS,9S,10aR,11aR,12aS,12bR,14aS)-9-hydroxy-3,4b,6a,10,10,12b,14a-heptamethylicosahydro-2H-piceno[4a,5-b]oxirene-3-carboxylic acid
Synonym Source
(+)-Triptocallic acid C KNApSAcK
Manual Xref Database
C00037952 KNApSAcK
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Registry Numbers Types Sources
201534-08-9 CAS Registry Number KNApSAcK
8527236 Reaxys Registry Number Reaxys
Last Modified
25 October 2016