Summary

IMPPAT Phytochemical identifier: IMPHY013647

Phytochemical name: Mycorrhizin a

Synonymous chemical names:
mycorrhizin a

External chemical identifiers:
CID:119025718, ZINC:ZINC000085551802, FDASRS:O7W86LD6QZ

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Chemical structure information

SMILES:
C/C=C(/C1=CC(=O)[C@]23[C@](C1=O)(O)OC([C@@H]3C2)(C)C)Cl

InChI:
InChI=1S/C14H15ClO4/c1-4-8(15)7-5-10(16)13-6-9(13)12(2,3)19-14(13,18)11(7)17/h4-5,9,18H,6H2,1-3H3/b8-4-/t9-,13-,14+/m0/s1

InChIKey:
CQHWXFJMBUFHLX-NMACGQAHSA-N

DeepSMILES:
C/C=C/C=CC=O)[C@@][C@]C6=O))O)OC[C@@H]5C6))C)C))))))))Cl

Functional groups:
C/C=C(Cl)C1=CC(=O)C[C@](O)(OC)C1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C23CC2COC13

Scaffold Graph/Node level:
OC1CCC(O)C23CC2COC13

Scaffold Graph level:
CC1CCC(C)C23CC2CCC13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Spirovetivane sesquiterpenoids

NP-Likeness score: 2.103

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Chemical structure download