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

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16:0 Sitosterol ester

	Properties	Image
MNX_ID	MNXM119751
reference	lipidmapsM:LMST01020047
formula	C₄₅H₈₀O₂
global charge	0
mol weight	653.133
InChIKey	IWTJDVBNIUPPPB-FPNUYMRSSA-N
InChI	InChI=1S/C45H80O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h25,34-36,38-42H,8-24,26-33H2,1-7H3/t35-,36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
SMILES	CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]4(C)CC[C@@H]32)C1

MNX internals

InChI (mnx)	InChI=1/C45H80O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h25,34-36,38-42H,8-24,26-33H2,1-7H3/t35-,36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
SMILES (mnx)	[CH3:1][CH2:8][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][C:43](=[O:46])[O:47][C@H:38]1[CH2:29][CH2:31][C@@:44]2([CH3:6])[C:37](=[CH:25][CH2:26][C@H:39]3[C@@H:41]4[CH2:28][CH2:27][C@H:40]([C@H:35]([CH3:5])[CH2:23][CH2:24][C@@H:36]([CH2:9][CH3:2])[CH:34]([CH3:3])[CH3:4])[C@@:45]4([CH3:7])[CH2:32][CH2:30][C@@H:42]32)[CH2:33]1

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
lipidmaps:LMST01020047 lipidmapsM:LMST01020047 IWTJDVBNIUPPPB-FPNUYMRSSA-N	16:0 Sitosterol ester Stigmast-5-en-3beta-yl hexadecanoate
hmdb:HMDB0034088 IWTJDVBNIUPPPB-UHFFFAOYSA-N	beta-Sitosterol palmitate 14-(5-Ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl hexadecanoic acid 14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl hexadecanoate Sitosterol palmitate b-Sitosterol palmitate b-Sitosterol palmitic acid beta-Sitosterol palmitic acid beta-sitosterol palmitate beta-sitosterol palmitic acid
CHEBI:176281 chebi:176281 IWTJDVBNIUPPPB-UHFFFAOYSA-N	beta-Sitosterol palmitate [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
hmdb:HMDB0304589 IWTJDVBNIUPPPB-FPNUYMRSSA-N	caffeoyl pentose (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl hexadecanoate Sitosterol palmitate b-Sitosteryl palmitate b-Sitosteryl palmitic acid beta-Sitosterol palmitate beta-Sitosteryl palmitic acid beta-sitosteryl palmitate beta-sitosteryl palmitic acid
hmdb:HMDB34088	secondary/obsolete/fantasy identifier