Summary

IMPPAT Phytochemical identifier: IMPHY005508

Phytochemical name: Trichodesmic acid

Synonymous chemical names:
trichodesmic acid

External chemical identifiers:
CID:21125374

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Chemical structure information

SMILES:
CC([C@H]1C(=O)O[C@@]([C@]1(C)O)(C)C(=O)O)C

InChI:
InChI=1S/C10H16O5/c1-5(2)6-7(11)15-10(4,8(12)13)9(6,3)14/h5-6,14H,1-4H3,(H,12,13)/t6-,9+,10-/m0/s1

InChIKey:
DJTDNGXDCPYMOP-QUNWWBBNSA-N

DeepSMILES:
CC[C@H]C=O)O[C@@][C@]5C)O))C)C=O)O))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCO1

Scaffold Graph/Node level:
OC1CCCO1

Scaffold Graph level:
CC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP-Likeness score: 1.568

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Chemical structure download