MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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crocetin

	Properties	Image
MNX_ID	MNXM3952
reference	chebi:62767
formula	C₂₀H₂₂O₄
global charge	-2
mol weight	326.392
InChIKey	PANKHBYNKQNAHN-MQQNZMFNSA-L
InChI	InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/p-2/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+
SMILES	CC(/C=C/C=C(\C)C(=O)[O-])=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+
SMILES (mnx)	[CH3:1][C:15](=[CH:9]\[CH:5]=[CH:6]\[CH:10]=[C:16]([CH3:2])\[CH:12]=[CH:8]\[CH:14]=[C:18](/[CH3:4])[C:20](=[O:23])[OH:24])/[CH:11]=[CH:7]/[CH:13]=[C:17](\[CH3:3])[C:19](=[O:21])[OH:22]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:62767 chebi:62767 PANKHBYNKQNAHN-MQQNZMFNSA-L	crocetin (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate 8,8'-diapo-8,8'-carotenedioate 8,8'-diapo-psi,psi-carotenedioate 8,8'-diapocarotene-8,8'-dioate 8,8'-diapocarotenedioate crocetin dianion crocetin(2-)
kegg.compound:C08588 keggC:C08588 lipidmaps:LMPR0104010020 lipidmapsM:LMPR0104010020 PANKHBYNKQNAHN-MQQNZMFNSA-N	Crocetin 8,8'-Diapocarotene-8,8'-dioic acid
seed.compound:cpd05495 seedM:cpd05495 PANKHBYNKQNAHN-MQQNZMFNSA-L	Crocetin 8,8'-Diapocarotene-8,8'-dioic acid 8,8'-diapocarotene-8,8'-dioic acid crocetin
kegg.drug:D11912 keggD:D11912 PANKHBYNKQNAHN-MQQNZMFNSA-N	Transcrocetin (USAN)
metacyc.compound:CPD-8662 metacycM:CPD-8662 PANKHBYNKQNAHN-MQQNZMFNSA-L	crocetin
CHEBI:3918 chebi:3918 PANKHBYNKQNAHN-MQQNZMFNSA-N	crocetin (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid 8,8'-diapo-8,8'-carotenedioic acid 8,8'-diapo-psi,psi-carotenedioic acid 8,8'-diapocarotene-8,8'-dioic acid 8,8'-diapocarotenedioic acid Crocetin trans-crocetin
keggC:M_C08588 keggD:M_D11912 seedM:M_cpd05495	secondary/obsolete/fantasy identifier