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

Feedback

6-deoxocastasterone

MNXM38652 is deprecated and here replaced by MNXM735210
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM735210
reference	chebi:20712
formula	C₂₈H₅₀O₄
global charge	0
mol weight	450.704
InChIKey	VXBLCLVRWCLEOX-BFYSZXNBSA-N
InChI	InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1
SMILES	CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C

MNX internals

InChI (mnx)	InChI=1/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1
SMILES (mnx)	[CH3:1][CH:15]([CH3:2])[C@H:16]([CH3:3])[C@H:25]([C@@H:26]([C@@H:17]([CH3:4])[C@H:20]1[CH2:9][CH2:10][C@H:21]2[C@@H:19]3[CH2:8][CH2:7][C@H:18]4[CH2:13][C@H:23]([OH:29])[C@H:24]([OH:30])[CH2:14][C@:28]4([CH3:6])[C@H:22]3[CH2:11][CH2:12][C@:27]12[CH3:5])[OH:32])[OH:31]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	14
in models (compartimentalized)	2

Similar chemical compounds in external resources
Identifier	Description
CHEBI:20712 chebi:20712 VXBLCLVRWCLEOX-BFYSZXNBSA-N	6-deoxocastasterone (22R,23R)-5alpha-campestane-2alpha,3alpha,22,23-tetraol
hmdb:HMDB0033984 VXBLCLVRWCLEOX-BFYSZXNBSA-N	6-Deoxocastasterone (1S,2S,4R,5S,7S,10R,11S,14R,15S)-14-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol (22R,23R)-5alpha-Campestane-2alpha,3alpha,22,23-tetraol (2alpha,3alpha,5alpha,22R,23R,24S)-Ergostane-2,3,22,23-tetrol 6-deoxocastasterone
seed.compound:cpd14538 seedM:cpd14538 VXBLCLVRWCLEOX-BFYSZXNBSA-N	6-Deoxocastasterone 6-deoxocastasterone deoxocastasterone
lipidmaps:LMST01030127 lipidmapsM:LMST01030127 VXBLCLVRWCLEOX-BFYSZXNBSA-N	6-Deoxocastasterone O4 ST 28:0 campestan-2alpha,3alpha,22R,23R-tetrol
metacyc.compound:CPD-723 metacycM:CPD-723 VXBLCLVRWCLEOX-BFYSZXNBSA-N	6-deoxocastasterone (22R,23R)-5alpha-campestane-2alpha,3alpha,22,23-tetraol 6-deoxo-CS deoxocastasterone
hmdb:HMDB33984 seedM:M_cpd14538	secondary/obsolete/fantasy identifier