Summary

IMPPAT Phytochemical identifier: IMPHY001206

Phytochemical name: (1R,2R,5R,8R,9S,10R,13R)-13-Hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

Synonymous chemical names:
gibberellin a51

External chemical identifiers:
CID:443458

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Chemical structure information

SMILES:
O[C@H]1C[C@@]23OC(=O)C(C1)([C@H]3[C@@H]([C@]13[C@H]2CC[C@H](C1)C(=C)C3)C(=O)O)C

InChI:
InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17?,18+,19-/m1/s1

InChIKey:
HHDWSDSMWJQURA-NKHCVNPESA-N

DeepSMILES:
O[C@H]C[C@]OC=O)CC7)[C@H]5[C@@H][C@][C@H]8CC[C@H]C6)C=C)C7)))))))C=O)O))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CC1CCC2C12CCCC(C(=O)O1)C2C3

Scaffold Graph/Node level:
CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3

Scaffold Graph level:
CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Gibberellins

NP-Likeness score: 3.277

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Chemical structure download