Summary

IMPPAT Phytochemical identifier: IMPHY000282

Phytochemical name: Isomolvizarin 1

Synonymous chemical names:
isomolvizarin 1

External chemical identifiers:
CID:102145456

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Chemical structure information

SMILES:
CCCCCCCCCCC(C1CCC(O1)C1CCC(O1)C(CCCCCCCCC1CC(C(=O)O1)CC(=O)C)O)O

InChI:
InChI=1S/C35H62O7/c1-3-4-5-6-7-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-9-11-14-17-28-25-27(24-26(2)36)35(39)40-28/h27-34,37-38H,3-25H2,1-2H3

InChIKey:
XNEFYQGSRCIPKN-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCO5)CCCCO5)CCCCCCCCCCCCC=O)O5))CC=O)C))))))))))))))O))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC(CCCCCCCCCC2CCC(C3CCCO3)O2)O1

Scaffold Graph/Node level:
OC1CCC(CCCCCCCCCC2CCC(C3CCCO3)O2)O1

Scaffold Graph level:
CC1CCC(CCCCCCCCCC2CCC(C3CCCC3)C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohols

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Linear polyketides

NP Classifier Class: Acetogenins

NP-Likeness score: 1.599

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Chemical structure download