Summary

Molecular formula: C31H46O6
SMILES: CC(C(=C)CCC([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC=C1[C@]32OO[C@]2([C@]1(C)CC[C@@H](C2(C)C)O)C=C3)C)C(=O)O)C
InChI: InChI=1S/C31H46O6/c1-18(2)19(3)9-10-20(25(34)35)24-21(32)17-29(8)28(24,7)13-11-22-27(6)14-12-23(33)26(4,5)31(27)16-15-30(22,29)36-37-31/h11,15-16,18,20-21,23-24,32-33H,3,9-10,12-14,17H2,1-2,4-8H3,(H,34,35)/t20?,21-,23+,24+,27-,28-,29-,30-,31-/m1/s1
InChIKey: NWPSXIIQUKYLPR-WTDMYXIOSA-N

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23OOC14CCCCC4C2=CCC1CCCC13

Scaffold Graph/Node level:
C1CCC23CCC4(OO2)C2CCCC2CCC4C3C1

Scaffold Graph level:
C1CCC23CCC4(CC2)C2CCCC2CCC4C3C1

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Chemical classification

Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules
Class: Prenol lipids
Sub class: Triterpenoids

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Synonymous chemical names:
5α,8α-peroxydehydrotumulosic acid

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External chemical identifiers:
CID_16736654

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Chemical structure download