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

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a brassinosteroid glycoside

MNXM819801 is deprecated and here replaced by MNXM1372384
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1372384
reference	metacycM:Brassinosteroid-glycosides
formula	C₂₉H₅₀O₅
global charge	0
mol weight	478.714
InChIKey	WADMTJKRYLAHQV-NKOPCKDMSA-N
InChI	InChI=1S/C29H50O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,24-,25+,26+,27+,28+,29+/m0/s1
SMILES	CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C

MNX internals

InChI (mnx)	InChI=1/C29H50O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,24-,25+,26+,27+,28+,29+/m0/s1
SMILES (mnx)	[CH3:1][CH2:7][C@@H:17]([CH:15]([CH3:2])[CH3:3])[C@H:27]([C@@H:26]([C@@H:16]([CH3:4])[C@H:19]1[CH2:8][CH2:9][C@H:20]2[C@@H:18]3[CH2:12][C:23](=[O:30])[C@H:22]4[CH2:13][C@H:24]([OH:31])[C@H:25]([OH:32])[CH2:14][C@:29]4([CH3:6])[C@H:21]3[CH2:10][CH2:11][C@:28]12[CH3:5])[OH:33])[OH:34]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
metacyc.compound:Brassinosteroid-glycosides metacycM:Brassinosteroid-glycosides WADMTJKRYLAHQV-NKOPCKDMSA-N	a brassinosteroid glycoside
seed.compound:cpd23096 seedM:cpd23096 WADMTJKRYLAHQV-NKOPCKDMSA-N	(22R,23R)-28-homocastasterone
metacyc.compound:CPD-11827 metacycM:CPD-11827 WADMTJKRYLAHQV-NKOPCKDMSA-N	(22R,23R)-28-homocastasterone 28-homoCS 28-homocastasterone
metacyc.compound:C27-Brassinosteroids metacycM:C27-Brassinosteroids WADMTJKRYLAHQV-NKOPCKDMSA-N	a C27 brassinosteroid
metacyc.compound:C28-Brassinosteroids metacycM:C28-Brassinosteroids WADMTJKRYLAHQV-NKOPCKDMSA-N	a C28 brassinosteroid
metacyc.compound:C29-Brassinosteroids metacycM:C29-Brassinosteroids WADMTJKRYLAHQV-NKOPCKDMSA-N	a C29 brassinosteroid
metacyc.compound:Brassinosteroid-sulfates metacycM:Brassinosteroid-sulfates WADMTJKRYLAHQV-NKOPCKDMSA-N	a brassinosteroid sulfate
seedM:M_cpd23096	secondary/obsolete/fantasy identifier