Structure Database (LMSD)

Common Name
22:3-Glc-Campesterol
Systematic Name
3-O-(6'-O-(13Z,16Z,19Z-docosatrienoyl)-β-D-glucopyranosyl)-campest-5-en-3β-ol
Synonyms
LM ID
LMST01031142
Formula
C56H94O7
Exact Mass
Calculate m/z
878.699955
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

String Representations

InChiKey (Click to copy)
SEGFCTPYGUWVIP-QVYOBPJZSA-N
InChi (Click to copy)
InChI=1S/C56H94O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-50(57)61-39-49-51(58)52(59)53(60)54(63-49)62-44-34-36-55(6)43(38-44)30-31-45-47-33-32-46(56(47,7)37-35-48(45)55)42(5)29-28-41(4)40(2)3/h9-10,12-13,15-16,30,40-42,44-49,51-54,58-60H,8,11,14,17-29,31-39H2,1-7H3/b10-9-,13-12-,16-15-/t41-,42-,44+,45+,46-,47+,48+,49-,51-,52+,53-,54-,55+,56-/m1/s1
SMILES (Click to copy)
O(C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2CC3=CC[C@@]4([H])[C@]5([H])CC[C@]([H])([C@@]([H])(CC[C@@H](C)C(C)C)C)[C@@]5(C)CC[C@]4([H])[C@@]3(C)CC2)O1)C(CCCCCCCCCCC/C=C\C/C=C\C/C=C\CC)=O

Other Databases

PubChem CID
70699350

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 5
Aromatic Rings 0
Rotatable Bonds 27
Van der Waals Molecular Volume 963.89
Topological Polar Surface Area 107.52
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 15.16
Molar Refractivity 261.40

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Created at
-
Updated at
30th Aug 2021