Summary

IMPPAT Phytochemical identifier: IMPHY013329

Phytochemical name: Cholene

Synonymous chemical names:
cholene

External chemical identifiers:
CID:22213460

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Chemical structure information

SMILES:
C=CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2)C

InChI:
InChI=1S/C24H40/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h5,17-22H,1,6-16H2,2-4H3/t17-,18?,19+,20-,21+,22+,23+,24-/m1/s1

InChIKey:
UKVFUEBRZQZUSZ-BRPMRXRMSA-N

DeepSMILES:
C=CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CCCC6)))))))))))))))))C

Functional groups:
C=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholane steroids

NP-Likeness score: 2.263

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Chemical structure download