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

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all-trans-capsanthin

MNXM3555 is deprecated and here replaced by MNXM734735
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM734735
reference	chebi:3375
formula	C₄₀H₅₆O₃
global charge	0
mol weight	584.885
InChIKey	VYIRVAXUEZSDNC-RDJLEWNRSA-N
InChI	InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1
SMILES	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1

MNX internals

InChI (mnx)	InChI=1/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1
SMILES (mnx)	[CH3:1][C:29](=[CH:15]\[CH:11]=[CH:12]\[CH:16]=[C:30]([CH3:2])\[CH:18]=[CH:14]\[CH:20]=[C:32]([CH3:4])\[CH:22]=[CH:24]\[C:37]([C@:40]1([CH3:10])[CH2:28][C@@H:35]([OH:42])[CH2:27][C:39]1([CH3:8])[CH3:9])=[O:43])/[CH:17]=[CH:13]/[CH:19]=[C:31]([CH3:3])/[CH:21]=[CH:23]/[C:36]1=[C:33]([CH3:5])[CH2:25][C@@H:34]([OH:41])[CH2:26][C:38]1([CH3:6])[CH3:7]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:3375 chebi:3375 VYIRVAXUEZSDNC-RDJLEWNRSA-N	all-trans-capsanthin (3R,3'S,5'R)-3,3'-dihydroxy-beta,kappa-caroten-6'-one Capsanthin capsanthin
kegg.compound:C08584 keggC:C08584 VYIRVAXUEZSDNC-RDJLEWNRSA-N	Capsanthin
lipidmaps:LMPR01070265 lipidmapsM:LMPR01070265 VYIRVAXUEZSDNC-RDJLEWNRSA-N	Capsanthin (3R,3'S,5'R)-3,3'-Dihydroxy-beta,kappa-caroten-6'-one
seed.compound:cpd05491 seedM:cpd05491 VYIRVAXUEZSDNC-RDJLEWNRSA-N	Capsanthin capsanthin
SLM:000501172 slm:000501172 VYIRVAXUEZSDNC-RDJLEWNRSA-N	all-trans-capsanthin
metacyc.compound:CAPSANTHIN metacycM:CAPSANTHIN VYIRVAXUEZSDNC-RDJLEWNRSA-N	capsanthin
keggC:M_C08584 seedM:M_cpd05491	secondary/obsolete/fantasy identifier