Structure Database (LMSD)

O H H O O H H H O HO HO HO
Common Name
16:2-Glc-Campesterol
Systematic Name
3-O-(6'-O-(7Z,10Z-hexadecadienoyl)-β-D-glucopyranosyl)-campest-5-en-3β-ol
Synonyms
LM ID
LMST01031132
Formula
C50H84O7
Exact Mass
Calculate m/z
796.621705
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
IPQQCLZMMCTVPF-OBAJMFFISA-N
InChi (Click to copy)
InChI=1S/C50H84O7/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/h12-13,15-16,24,34-36,38-43,45-48,52-54H,8-11,14,17-23,25-33H2,1-7H3/b13-12-,16-15-/t35-,36-,38+,39+,40-,41+,42+,43-,45-,46+,47-,48-,49+,50-/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(CCCCC/C=C\C/C=C\CCCCC)=O

References

Other Databases

PubChem CID
70699340

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 5
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 862.73
Topological Polar Surface Area 107.52
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 13.05
Molar Refractivity 233.79

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Created at
-
Updated at
30th Aug 2021