Summary

SMILES: O=C1C=C2[C@@H]3C[C@@](C)(C(=O)O)[C@H]4C[C@]3(C)[C@@H](C[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)O4
InChI: InChI=1S/C30H44O5/c1-25(2)19-8-11-29(6)23(26(19,3)10-9-20(25)32)18(31)12-16-17-13-28(5,24(33)34)21-14-27(17,4)22(35-21)15-30(16,29)7/h12,17,19-23,32H,8-11,13-15H2,1-7H3,(H,33,34)/t17-,19-,20-,21+,22+,23+,26-,27-,28+,29+,30+/m0/s1
InChIKey: NGWKGSCSHDHHAJ-MELPGGPQSA-N
DeepSMILES: O=CC=C[C@@H]C[C@@]C)C=O)O))[C@H]C[C@]6C)[C@@H]C[C@]%10[C@][C@H]%14[C@@]C)CC[C@@H]C[C@@H]6CC%10)))C)C))O))))))C))C)))O5
Scaffold Graph/Node/Bond level: O=C1C=C2C3CCC4CC3C(CC2C2CCC3CCCCC3C12)O4
Scaffold Graph/Node level: OC1CC2C3CCC4CC3C(CC2C2CCC3CCCCC3C12)O4
Scaffold Graph level: CC1CC2C3CCC4CC(CC2C2CCC5CCCCC5C12)C3C4
Functional groups: CC(=O)C=C(C)C; COC; CC(=O)O; CO

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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: Oleanane triterpenoids

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Synonymous chemical names:
Liquoric acid, liquoric acid

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External chemical identifiers:
CID:CID_101280179; ZINC:ZINC000085511322

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Chemical structure download