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

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lutein

	Properties	Image
MNX_ID	MNXM1371524
reference	chebi:28838
formula	C₄₀H₅₆O₂
global charge	0
mol weight	568.886
InChIKey	KBPHJBAIARWVSC-RGZFRNHPSA-N
InChI	InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1
SMILES	CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C

MNX internals

InChI (mnx)	InChI=1/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/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:38]1=[C:34]([CH3:6])[CH2:26][C@@H:36]([OH:42])[CH2:28][C:40]1([CH3:9])[CH3:10])/[CH:17]=[CH:13]/[CH:19]=[C:31]([CH3:3])/[CH:21]=[CH:23]/[C@H:37]1[C:33]([CH3:5])=[CH:25][C@H:35]([OH:41])[CH2:27][C:39]1([CH3:7])[CH3:8]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	22
in models (compartimentalized)	6

Similar chemical compounds in external resources
Identifier	Description
CHEBI:28838 chebi:28838 KBPHJBAIARWVSC-RGZFRNHPSA-N	lutein (3R,3'R,6'R)-beta,epsilon-carotene-3,3'-diol (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL Bo-Xan E 161b Lutein Xanthophyll
bigg.metabolite:lut biggM:lut KBPHJBAIARWVSC-RGZFRNHPSA-N	Lutein
hmdb:HMDB0003233 KBPHJBAIARWVSC-RGZFRNHPSA-N	Lutein (1R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol (3R,3'R,6'R)-Lutein (3R,3'R,6'R)-beta,epsilon-Carotene-3,3'-diol (3R,3'r,6S)-4,5-DIDEHYDRO-5,6-dihydro-BETA,BETA-carotene-3,3'-diol (3R,3'r,6S)-4,5-DIDEHYDRO-5,6-dihydro-b,b-carotene-3,3'-diol (3R,3'r,6S)-4,5-DIDEHYDRO-5,6-dihydro-beta,beta-carotene-3,3'-diol (all-E)-Lutein 6'-Hydro-4',5'-dehydro-beta-carotene-3,3'-diol Bo-xan Lutein F Lutein g Lutein, gamma Luteine Xanthophyll all-trans-(+)-Xanthophyll all-trans-Lutein all-trans-Xanthophyll carotenoid e 161b gamma Lutein trans-Lutein
seed.compound:cpd05508 seedM:cpd05508 KBPHJBAIARWVSC-RGZFRNHPSA-N	Lutein (3R,3'R)-dihydroxy-alpha-carotene (3R,3'R,6'R)-beta,epsilon-carotene-3,3'-diol Xanthophyll lutein
lipidmaps:LMPR01070274 lipidmapsM:LMPR01070274 KBPHJBAIARWVSC-RGZFRNHPSA-N	Lutein (3R,3'R,6'R)-beta,epsilon-Carotene-3,3'-diol
kegg.compound:C08601 keggC:C08601 KBPHJBAIARWVSC-RGZFRNHPSA-N	Lutein Xanthophyll
envipath:...59c7bb5d16d8 envipathM:...59c7bb5d16d8 KBPHJBAIARWVSC-RGZFRNHPSA-N	lutein
metacyc.compound:CPD1F-119 metacycM:CPD1F-119 KBPHJBAIARWVSC-RGZFRNHPSA-N	lutein (3R,3'R)-dihydroxy-alpha-carotene (3R,3'R,6'R)-beta,epsilon-carotene-3,3'-diol
hmdb:HMDB03233 chebi:27324 chebi:43817 chebi:6576 biggM:M_lut keggC:M_C08601 seedM:M_cpd05508	secondary/obsolete/fantasy identifier