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

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Glabrolide

	Properties	Image
MNX_ID	MNXM126098
reference	chebi:183596
formula	C₃₀H₄₄O₄
global charge	0
mol weight	468.678
InChIKey	SSHDNSCEQSPWIM-FVTWEACWSA-N
InChI	InChI=1S/C30H44O4/c1-25(2)20-8-11-30(7)23(28(20,5)10-9-21(25)32)19(31)14-17-18-15-26(3)16-22(34-24(26)33)27(18,4)12-13-29(17,30)6/h14,18,20-23,32H,8-13,15-16H2,1-7H3/t18-,20-,21-,22+,23+,26+,27+,28-,29+,30+/m0/s1
SMILES	CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@]6(C)C[C@@H](OC6=O)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12

MNX internals

InChI (mnx)	InChI=1/C30H44O4/c1-25(2)20-8-11-30(7)23(28(20,5)10-9-21(25)32)19(31)14-17-18-15-26(3)16-22(34-24(26)33)27(18,4)12-13-29(17,30)6/h14,18,20-23,32H,8-13,15-16H2,1-7H3/t18-,20-,21-,22+,23+,26+,27+,28-,29+,30+/m0/s1
SMILES (mnx)	[CH3:1][C:25]1([CH3:2])[C@@H:20]2[CH2:8][CH2:11][C@:30]3([CH3:7])[C@H:23]([C:19](=[O:31])[CH:14]=[C:17]4[C@@H:18]5[CH2:15][C@:26]6([CH3:3])[CH2:16][C@H:22]([C@:27]5([CH3:4])[CH2:12][CH2:13][C@:29]43[CH3:6])[O:34][C:24]6=[O:33])[C@@:28]2([CH3:5])[CH2:10][CH2:9][C@@H:21]1[OH:32]

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:183596 chebi:183596 SSHDNSCEQSPWIM-FVTWEACWSA-N	Glabrolide (1R,2R,5S,6R,9R,11S,14S,15R,19S,21R)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-16,22-dione
hmdb:HMDB0034515 SSHDNSCEQSPWIM-UHFFFAOYSA-N	Glabrolide 11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-ene-16,22-dione 3b-Hydroxy-11-oxo-12-oleanen-30,22b-olide
hmdb:HMDB34515	secondary/obsolete/fantasy identifier