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

Feedback

Glabrin D

	Properties	Image
MNX_ID	MNXM126097
reference	chebi:187802
formula	C₃₆H₄₉N₇O₁₀
global charge	0
mol weight	739.827
InChIKey	HUBKEBDFQLHLMX-CJQGIMJOSA-N
InChI	InChI=1S/C36H49N7O10/c1-20(2)30-34(51)39-24(18-21-9-11-22(44)12-10-21)31(48)37-19-28(45)41-15-3-6-25(41)32(49)38-23(13-14-29(46)47)35(52)43-17-5-8-27(43)36(53)42-16-4-7-26(42)33(50)40-30/h9-12,20,23-27,30,44H,3-8,13-19H2,1-2H3,(H,37,48)(H,38,49)(H,39,51)(H,40,50)(H,46,47)/t23-,24-,25-,26-,27-,30-/m0/s1
SMILES	CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC2=CC=C(O)C=C2)NC1=O

MNX internals

InChI (mnx)	InChI=1/C36H49N7O10/c1-20(2)30-34(51)39-24(18-21-9-11-22(44)12-10-21)31(48)37-19-28(45)41-15-3-6-25(41)32(49)38-23(13-14-29(46)47)35(52)43-17-5-8-27(43)36(53)42-16-4-7-26(42)33(50)40-30/h9-12,20,23-27,30,44H,3-8,13-19H2,1-2H3,(H,37,48)(H,38,49)(H,39,51)(H,40,50)(H,46,47)/t23-,24-,25-,26-,27-,30-/m0/s1
SMILES (mnx)	[CH3:1][CH:20]([CH3:2])[C@H:30]1[C:34]([OH:51])=[N:39][C@@H:24]([CH2:18][C:21]2=[CH:10][CH:12]=[C:22]([OH:44])[CH:11]=[CH:9]2)[C:31]([OH:48])=[N:37][CH2:19][C:28](=[O:45])[N:41]2[CH2:15][CH2:3][CH2:6][C@H:25]2[C:32]([OH:49])=[N:38][C@@H:23]([CH2:13][CH2:14][C:29](=[O:46])[OH:47])[C:35](=[O:52])[N:43]2[CH2:17][CH2:5][CH2:8][C@H:27]2[C:36](=[O:53])[N:42]2[CH2:16][CH2:4][CH2:7][C@H:26]2[C:33]([OH:50])=[N:40]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
CHEBI:187802 chebi:187802 HUBKEBDFQLHLMX-CJQGIMJOSA-N	Glabrin D 3-[(3S,9S,12S,21S,24S,27S)-21-[(4-hydroxyphenyl)methyl]-2,8,11,17,20,23,26-heptaoxo-24-propan-2-yl-1,7,10,16,19,22,25-heptazatetracyclo[25.3.0.03,7.012,16]triacontan-9-yl]propanoic acid
hmdb:HMDB0033613 HUBKEBDFQLHLMX-UHFFFAOYSA-N	Glabrin D 3-{11,20,23,26-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-2,8,17-trioxo-24-(propan-2-yl)-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraen-9-yl}propanoate 3-{21-[(4-hydroxyphenyl)methyl]-2,8,11,17,20,23,26-heptaoxo-24-(propan-2-yl)-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triacontan-9-yl}propanoic acid 3-{21-[(4-hydroxyphenyl)methyl]-24-isopropyl-2,8,11,17,20,23,26-heptaoxo-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triacontan-9-yl}propanoic acid
hmdb:HMDB33613	secondary/obsolete/fantasy identifier