Structure Database (LMSD)

Common Name
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside
Systematic Name
2-{[(3E)-4-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms
LM ID
LMFA13010057
Formula
C19H34O8
Exact Mass
Calculate m/z
390.22537
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty acyl glycosides [FA13]
Fatty acyl glycosides of mono- and disaccharides [FA1301]

String Representations

InChiKey (Click to copy)
MRPDHXXPDCVBPQ-AATRIKPKSA-N
InChi (Click to copy)
InChI=1S/C19H34O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-17,20-25H,7-9H2,1-4H3/b6-5+
SMILES (Click to copy)
C1C(C(O)(/C=C/C(OC2OC(C(C(O)C2O)O)CO)C)C(C)CC1O)(C)C

Other Databases

HMDB ID
HMDB0041176
CHEBI ID
172625
PubChem CID
16745401

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 2
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 380.22
Topological Polar Surface Area 141.91
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 1.87
Molar Refractivity 101.18

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Created at
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Updated at
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