Structure Database (LMSD)

HO OH O O HO OH OH OH O O HO OH OH OH
Common Name
Oscillol diglycoside/ Oacillol bisglycoside/ (Oscillaxanthin)
Systematic Name
Synonyms
LM ID
LMPR01070188
Formula
C52H76O14
Exact Mass
Calculate m/z
924.52351
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
JILJATPHTFGSNK-SYUHUCPBSA-N
InChi (Click to copy)
InChI=1S/C52H76O14/c1-33(19-13-21-35(3)23-15-25-37(5)27-29-41(51(7,8)61)65-49-47(59)45(57)43(55)39(31-53)63-49)17-11-12-18-34(2)20-14-22-36(4)24-16-26-38(6)28-30-42(52(9,10)62)66-50-48(60)46(58)44(56)40(32-54)64-50/h11-30,39-50,53-62H,31-32H2,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,29-27+,30-28+,33-17+,34-18+,35-21+,36-22+,37-25+,38-26+/t39-,40-,41-,42+,43-,44-,45+,46+,47-,48-,49?,50?/m1/s1
SMILES (Click to copy)
CC(O)(C)[C@H](OC1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](OC1[C@@H]([C@@H](O)[C@H](O)[C@@H](CO)O1)O)C(O)(C)C

References

Other Databases

LIPIDBANK ID
VCA1106
PubChem CID
16061294

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 2
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 972.18
Topological Polar Surface Area 243.36
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 14
logP 9.05
Molar Refractivity 264.55

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Created at
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Updated at
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