Structure Database (LMSD)

Common Name
20:3-Glc-Stigmasterol
Systematic Name
3-O-(6'-O-(11Z,14Z,17Z-eicosatrienoyl)-β-D-glucopyranosyl)-stigmast-5,22E-dien-3β-ol
Synonyms
LM ID
LMST01040233
Formula
C55H90O7
Exact Mass
Calculate m/z
862.668655
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

String Representations

InChiKey (Click to copy)
ROUXQMJHJLLAKV-YPFPUKOZSA-N
InChi (Click to copy)
InChI=1S/C55H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-49(56)60-38-48-50(57)51(58)52(59)53(62-48)61-43-33-35-54(6)42(37-43)29-30-44-46-32-31-45(55(46,7)36-34-47(44)54)40(5)27-28-41(9-2)39(3)4/h10-11,13-14,16-17,27-29,39-41,43-48,50-53,57-59H,8-9,12,15,18-26,30-38H2,1-7H3/b11-10-,14-13-,17-16-,28-27+/t40-,41-,43+,44+,45-,46+,47+,48-,50-,51+,52-,53-,54+,55-/m1/s1
SMILES (Click to copy)
O(C[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@H]1CC[C@]2(C(C1)=CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2([C@](C)(/C=C/[C@H](C(C)C)CC)[H])[H])[H])C)[H])[H])C)C(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC

Other Databases

PubChem CID
70699384

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 5
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 943.95
Topological Polar Surface Area 107.52
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 14.55
Molar Refractivity 256.69

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Created at
-
Updated at
31st Aug 2021