Structure Database (LMSD)

Common Name
16:0-Glc-Campesterol
Systematic Name
3-O-(6'-O-hexadecanoyl-β-D-glucopyranosyl)-campest-5-en-3β-ol
Synonyms
LM ID
LMST01031127
Formula
C50H88O7
Exact Mass
Calculate m/z
800.653005
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)
DAPLORBFRRJHHY-XUTPAHBWSA-N
InChi (Click to copy)
InChI=1S/C50H88O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-44(51)55-33-43-45(52)46(53)47(54)48(57-43)56-38-28-30-49(6)37(32-38)24-25-39-41-27-26-40(50(41,7)31-29-42(39)49)36(5)23-22-35(4)34(2)3/h24,34-36,38-43,45-48,52-54H,8-23,25-33H2,1-7H3/t35-,36-,38+,39+,40-,41+,42+,43-,45-,46+,47-,48-,49+,50-/m1/s1
SMILES (Click to copy)
C1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CCCCCCCCCCCCCCC)=O)O2)CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@]([H])(CC[C@@H](C)C(C)C)C)[C@@]4(C)CC[C@]3([H])[C@@]2(C)C1

Other Databases

PubChem CID
70699335

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 5
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 868.01
Topological Polar Surface Area 107.52
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 13.49
Molar Refractivity 233.98

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Created at
-
Updated at
30th Aug 2021