Structure database (LMSD)

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LM IDLMST05050031
Common NameCholesteryl-6-O-(dimyristoyl-glycerophospho)-α-D-glucoside
Systematic NameCholesteryl-6-O-(1,2-ditetradecanoyl-sn-glycero-3-phospho)-α-D-glucopyranoside
Synonyms-
Exact Mass
1122.8075 (neutral)    Calculate m/z:
FormulaC64H115O13P
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassOther Steroid conjugates [ST0505]
PubChem CID126457747
InChIKeyQOGBTAHKGXULJT-NDMQKZOCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C64H115O13P/c1-8-10-12-14-16-18-20-22-24-26-28-33-57(65)72-44-51(75-58(66)34-29-27-25-23-21-19-17-15-13-11-9-2)45-73-78(70,71)74-46-56-59(67)60(68)61(69)62(77-56)76-50-39-41-63(6)49(43-50)35-36-52-54-38-37-53(48(5)32-30-31-47(3)4)64(54,7)42-40-55(52)63/h35,47-48,50-56,59-62,67-69H,8-34,36-46H2,1-7H3,(H,70,71)/t48-,50+,51-,52+,53-,54+,55+,56?,59-,60+,61?,62+,63+,64-/m1/s1
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SMILES
[C@](COP(=O)(O)OCC1O[C@H](O[C@H]2CC[C@]3(C)[C@@]4([H])CC[C@]5(C)[C@@H]([C@@H](CCCC(C)C)C)CC[C@@]5([H])[C@]4([H])CC=C3C2)C(O)[C@@H](O)[C@@H]1O)([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O
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StatusActive
ReferencesJ Bacteriol. 1995 Sep;177(18):5327-33.
Unique cholesteryl glucosides in Helicobacter pylori: composition and structural analysis.
Hirai Y1, Haque M, Yoshida T, Yokota K, Yasuda T, Oguma K.
Calculated physicochemical properties (?):
 Heavy Atoms78Rings5Aromatic Rings0Rotatable Bonds42
 van der Waals
Molecular Volume
1180.14Topological Polar
Surface Area
189.58Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
13
 logP18.24Molar
Refractivity
314.24