Summary

IMPPAT Phytochemical identifier: IMPHY011468

Phytochemical name: Rubinic acid

Synonymous chemical names:
rubinic acid, rubinic-acid

External chemical identifiers:
CID:131752024

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Chemical structure information

SMILES:
C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CCC3[C@@]([C@@]1(CC2)C)(C)[C@H](O)CC1[C@]3(C)CCC(=O)C1(C)C)C(=O)O

InChI:
InChI=1S/C30H46O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(24(30)18(17)2)8-9-20-27(5)12-11-22(31)26(3,4)21(27)16-23(32)29(20,28)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20?,21?,23-,24+,27-,28-,29+,30+/m1/s1

InChIKey:
MFYBXHRQBFYAQZ-MNPGUHGCSA-N

DeepSMILES:
C[C@@H]CC[C@][C@@H][C@H]6C))C=CCC[C@@][C@@]6CC%10))C))C)[C@H]O)CC[C@]6C)CCC=O)C6C)C)))))))))))))))C=O)O

Functional groups:
CC(=O)O, CC(C)=O, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

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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: Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.265

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Chemical structure download