Summary

IMPPAT Phytochemical identifier: IMPHY001399

Phytochemical name: Dehydronobilin

Synonymous chemical names:
3-dehydronobilin

External chemical identifiers:
CID:44579900

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Chemical structure information

SMILES:
C/C=C(C(=O)O[C@H]1CC(=CCC(=O)/C(=C/[C@H]2[C@@H]1C(=C)C(=O)O2)/C)C)/C

InChI:
InChI=1S/C20H24O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,16-18H,5,8-9H2,1-4H3/b11-7?,12-6-,13-10+/t16-,17-,18+/m0/s1

InChIKey:
FKDIIXZIKCNXAT-QQWVOQOZSA-N

DeepSMILES:
C/C=CC=O)O[C@H]CC=CCC=O)/C=C/[C@H][C@@H]%10C=C)C=O)O5))))))/C)))))C))))))/C

Functional groups:
C/C=C(/C)C(=O)OC, C=C1CCOC1=O, CC(=O)/C(C)=C/C, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C=CC(=O)CC=CCCC12

Scaffold Graph/Node level:
CC1C(O)OC2CCC(O)CCCCCC21

Scaffold Graph level:
CC1CCCCCC2C(CC1)CC(C)C2C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 3.236

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Chemical structure download