Summary

IMPPAT Phytochemical identifier: IMPHY009547

Phytochemical name: Salaspermic acid

Synonymous chemical names:
salaspermic acid

External chemical identifiers:
CID:44593364, ChEBI:66153, ZINC:ZINC000042887783

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Chemical structure information

SMILES:
C[C@H]1[C@]2(O)CC[C@@H]3[C@@]1(CC[C@H]1[C@@]3(C)CC[C@@]3([C@]1(C)CC[C@@]1([C@H]3C[C@](CC1)(C)C(=O)O)C)C)CO2

InChI:
InChI=1S/C30H48O4/c1-19-29-9-7-20-26(4,21(29)8-10-30(19,33)34-18-29)14-16-28(6)22-17-25(3,23(31)32)12-11-24(22,2)13-15-27(20,28)5/h19-22,33H,7-18H2,1-6H3,(H,31,32)/t19-,20+,21+,22-,24-,25-,26-,27-,28+,29+,30+/m1/s1

InChIKey:
ZXENWDWQTWYUGY-UUZWCOCASA-N

DeepSMILES:
C[C@H][C@]O)CC[C@@H][C@@]6CC[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6C[C@]CC6))C)C=O)O)))))C)))))C))))))))CO7

Functional groups:
CC(=O)O, CO[C@@](C)(C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C1CCC13COC(CCC21)C3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C1CCC13COC(CCC21)C3

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C1CCC13CCC(CCC21)C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Friedelane triterpenoids

NP-Likeness score: 3.011

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Chemical structure download