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

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Purpurenin

	Properties	Image
MNX_ID	MNXM130095
reference	chebi:171886
formula	C₃₇H₆₆O₈
global charge	0
mol weight	638.927
InChIKey	MFGFWXCTLLADHW-IBOOTRSHSA-N
InChI	InChI=1S/C37H66O8/c1-3-4-8-16-29(38)18-11-13-20-31(40)33-22-24-35(44-33)36-25-23-34(45-36)32(41)21-14-12-19-30(39)17-10-7-5-6-9-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27-,29-,30+,31-,32+,33+,34+,35+,36+/m0/s1
SMILES	CCCCC[C@H](O)CCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCC[C@H](O)CCCCCCCC3=C[C@H](C)OC3=O)O2)O1

MNX internals

InChI (mnx)	InChI=1/C37H66O8/c1-3-4-8-16-29(38)18-11-13-20-31(40)33-22-24-35(44-33)36-25-23-34(45-36)32(41)21-14-12-19-30(39)17-10-7-5-6-9-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27-,29-,30+,31-,32+,33+,34+,35+,36+/m0/s1
SMILES (mnx)	[CH3:1][CH2:3][CH2:4][CH2:8][CH2:16][C@@H:29]([CH2:18][CH2:11][CH2:13][CH2:20][C@@H:31]([C@H:33]1[CH2:22][CH2:24][C@H:35]([C@H:36]2[CH2:25][CH2:23][C@H:34]([C@@H:32]([CH2:21][CH2:14][CH2:12][CH2:19][C@@H:30]([CH2:17][CH2:10][CH2:7][CH2:5][CH2:6][CH2:9][CH2:15][C:28]3=[CH:26][C@H:27]([CH3:2])[O:43][C:37]3=[O:42])[OH:39])[OH:41])[O:45]2)[O:44]1)[OH:40])[OH:38]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:171886 chebi:171886 MFGFWXCTLLADHW-IBOOTRSHSA-N	Purpurenin (2S)-4-[(8R,13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,6S)-1,6-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-8,13-dihydroxytridecyl]-2-methyl-2H-uran-5-one
hmdb:HMDB0032588 MFGFWXCTLLADHW-UHFFFAOYSA-N	Purpurenin 3-(13-{5-[5-(1,6-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-8,13-dihydroxytridecyl)-5-methyl-2,5-dihydrofuran-2-one 3-(13-{5-[5-(1,6-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-8,13-dihydroxytridecyl)-5-methyl-5H-furan-2-one
hmdb:HMDB32588	secondary/obsolete/fantasy identifier