Summary
SMILES: COc1cc(/C=C/C(=O)O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@]2([C@@]4(C3)CC[C@]3(C2CC[C@@H]3[C@@H](CCC(=C)C(C)C)C)C)C)ccc1OInChI: InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-14-16-34-38(30,7)22-23-41-25-40(41)21-19-35(37(5,6)33(40)18-20-39(34,41)8)45-36(43)17-13-29-12-15-31(42)32(24-29)44-9/h12-13,15,17,24,26,28,30,33-35,42H,3,10-11,14,16,18-23,25H2,1-2,4-9H3/b17-13+/t28-,30-,33+,34?,35+,38-,39+,40-,41+/m1/s1InChIKey: ZIWPYEIAPMTNTE-WTHHACQLSA-N
DeepSMILES: COccc/C=C/C=O)O[C@H]CC[C@@][C@H]C6C)C))CC[C@@][C@@]6C7)CC[C@]C6CC[C@@H]5[C@@H]CCC=C)CC)C)))))C))))))C)))))C)))))))))))))ccc6O
Scaffold Graph/Node/Bond level: O=C(C=Cc1ccccc1)OC1CCC23CC24CCC2CCCC2C4CCC3C1
Scaffold Graph/Node level: OC(CCC1CCCCC1)OC1CCC23CC24CCC2CCCC2C4CCC3C1
Scaffold Graph level: CC(CCC1CCCCC1)CC1CCC23CC24CCC2CCCC2C4CCC3C1
Functional groups: C=C(C)C; c/C=C/C(=O)OC; cO; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Triterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Cycloapotirucallane triterpenoids|Cycloartane triterpenoids
Synonymous chemical names:oryzanol
External chemical identifiers:CID:24868322
Chemical structure download