Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010863

Phytochemical name: Citrinin

Synonymous chemical names:
citrinin

External chemical identifiers:
CID:CID_54680783

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Chemical structure information

SMILES:
C[C@H]1OC=C2C(=C(C)C(=C(C2=O)C(=O)O)O)[C@@H]1C

InChI:
InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,14H,1-3H3,(H,16,17)/t5-,7-/m1/s1

InChIKey:
CBGDIJWINPWWJW-IYSWYEEDSA-N

DeepSMILES:
C[C@H]OC=CC=CC)C=CC6=O))C=O)O)))O)))[C@@H]6C

Functional groups:
CC1=C2CCOC=C2C(=O)C(C(=O)O)=C1O

Link to spectral information:
MSBNK-AAFC-AC000434, MSBNK-AAFC-AC000433, MSBNK-AAFC-AC000432, MSBNK-AAFC-AC000431, MSBNK-AAFC-AC000430, MSBNK-AAFC-AC000428, MSBNK-AAFC-AC000427, MSBNK-AAFC-AC000426, MSBNK-AAFC-AC000425, MSBNK-AAFC-AC000429

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC=C2CCOC=C12

Scaffold Graph/Node level:
OC1CCCC2CCOCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Azaphilones

NP-Likeness score: 1.826

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Chemical structure download