CHEBI:175903 - Tsugaric acid C

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Tsugaric acid C
ChEBI ID CHEBI:175903
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H50O5
Net Charge 0
Average Mass 514.747
Monoisotopic Mass 514.36582
InChI InChI=1S/C32H50O5/c1-19(2)25(34)11-9-21(28(35)36)22-13-17-32(8)24-10-12-26-29(4,5)27(37-20(3)33)15-16-30(26,6)23(24)14-18-31(22,32)7/h21-22,25-27,34H,1,9-18H2,2-8H3,(H,35,36)/t21-,22-,25-,26+,27-,30-,31-,32+/m1/s1
InChIKey IPHISYDAYNYHSC-GAZLMKCGSA-N
SMILES O([C@H]1C([C@]2([C@@](C3=C([C@]4([C@@]([C@](CC4)([C@@H](CC[C@@H](O)C(C)=C)C(O)=O)[H])(CC3)C)C)CC2)(CC1)C)[H])(C)C)C(=O)C
ChEBI Ontology
Outgoing Tsugaric acid C (CHEBI:175903) is a triterpenoid (CHEBI:36615)
IUPAC Name
(2R,5R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-6-methylhept-6-enoic acid
Manual Xref Database
10235609 ChemSpider
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