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

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sitosterol

	Properties	Image
MNX_ID	MNXM1371567
reference	chebi:27693
formula	C₂₉H₅₀O
global charge	0
mol weight	414.718
InChIKey	KZJWDPNRJALLNS-VJSFXXLFSA-N
InChI	InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
SMILES	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

MNX internals

InChI (mnx)	InChI=1/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
SMILES (mnx)	[CH3:1][CH2:7][C@H:21]([CH2:9][CH2:8][C@@H:20]([CH3:4])[C@H:25]1[CH2:12][CH2:13][C@H:26]2[C@@H:24]3[CH2:11][CH:10]=[C:22]4[CH2:18][C@@H:23]([OH:30])[CH2:14][CH2:16][C@:28]4([CH3:5])[C@H:27]3[CH2:15][CH2:17][C@:29]12[CH3:6])[CH:19]([CH3:2])[CH3:3]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	20
in models (compartimentalized)	4

Similar chemical compounds in external resources
Identifier	Description
CHEBI:27693 chebi:27693 KZJWDPNRJALLNS-VJSFXXLFSA-N	sitosterol (-)-beta-Sitosterol (24R)-Ethylcholest-5-en-3beta-ol (24R)-Stigmast-5-en-3beta-ol (3beta)-Stigmast-5-en-3-ol 22,23-Dihydrostigmasterol 24alpha-Ethylcholesterol Azuprostat Cupreol Nimbosterol Sitosterol Triastonal alpha-Dihydrofucosterol beta-Sitosterin beta-Sitosterol stigmast-5-en-3beta-ol
SLM:000485378 slm:000485378 KZJWDPNRJALLNS-VJSFXXLFSA-N	(24R)-ethylcholest-5-en-3beta-ol
lipidmaps:LMST01040129 lipidmapsM:LMST01040129 KZJWDPNRJALLNS-VJSFXXLFSA-N	Sitosterol 22,23-Dihydrostigmasterol O ST 29:1 b-Sitosterol beta-Sitosterol stigmast-5-en-3beta-ol
seed.compound:cpd01210 seedM:cpd01210 KZJWDPNRJALLNS-VJSFXXLFSA-N	Sitosterol 22,23-dihydrostigmasterol beta-Sitosterol beta-sitosterol cinchol cupreol quebrachol rhamnol sitosterol
sabiork.compound:5776 sabiorkM:5776 KZJWDPNRJALLNS-VJSFXXLFSA-N	Sitosterol beta-Sitosterol
hmdb:HMDB0000852 KZJWDPNRJALLNS-VJSFXXLFSA-N	beta-Sitosterol (-)-b-Sitosterol (-)-beta-Sitosterol (-)-beta-sitosterol (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-ol (24R)-Ethylcholest-5-en-3b-ol (24R)-Ethylcholest-5-en-3beta-ol (24R)-Stigmast-5-en-3b-ol (24R)-Stigmast-5-en-3beta-ol (3b)-Stigmast-5-en-3-ol (3beta)-Stigmast-5-en-3-ol (3beta)-stigmast-5-en-3-ol 22,23-Dihydro-stigmasterol 22,23-Dihydrostigmasterol 24-Ethylcholest-5-en-3 beta-ol 24-Ethylcholesterol 24a-Ethylcholesterol 24alpha-Ethylcholesterol 24alpha-ethylcholesterol 3beta-Sitosterol 3beta-Stigmast-5-en-3-ol Angelicin Azuprostat Cinchol Clionasterol Cupreol D5-Stigmasten-3b-ol Delta5-Stigmasten-3b-ol Harzol Nimbosterol Phytosterol Prostasal Quebrachol Rhammol Rhamnol Sito-lande Sitosterol Sitosterol, (3beta)-isomer Sobatum Stigmast-5-en-3-ol Stigmast-5-en-3b-ol Stigmast-5-en-3beta-ol Triastonal a-Dihydrofucosterol a-Phytosterol alpha-Dihydrofucosterol alpha-Phytosterol alpha-dihydrofucosterol alpha-phytosterol b-Sitosterin b-Sitosterol beta-Phytosterol beta-Sitosterin beta-sitosterin beta-sitosterol delta5-Stigmasten-3beta-ol delta5-stigmasten-3beta-ol
kegg.drug:D08518 keggD:D08518 KZJWDPNRJALLNS-VJSFXXLFSA-N	beta-Sitosterol Harzol (TN)
kegg.compound:C01753 keggC:C01753 KZJWDPNRJALLNS-VJSFXXLFSA-N	beta-Sitosterol Sitosterol
metacyc.compound:CPD-4143 metacycM:CPD-4143 KZJWDPNRJALLNS-VJSFXXLFSA-N	sitosterol 22,23-dihydrostigmasterol beta-sitosterol cinchol cupreol quebrachol rhamnol
hmdb:HMDB00852 chebi:26692 chebi:9170 keggC:M_C01753 keggD:M_D08518 seedM:M_cpd01210	secondary/obsolete/fantasy identifier