In-Silico Structure Database (LMISSD)

O OH O O O NH OH O HO O OH OH O O HO HO OH O OH HO OH O OH O HO HO O H OH O NH H HO OH O
Systematic Name
Fucα1-2Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMSP0504AI08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1657.006613
Formula
C82H148N2O31
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc- (Lacto series) [SP0504]

String Representations

InChiKey (Click to copy)
LIJLHFMNKULWEL-AKQIKTKNSA-N
InChi (Click to copy)
InChI=1S/C82H148N2O31/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-58(91)84-52(53(90)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)48-104-78-70(102)67(99)72(56(46-87)110-78)111-81-71(103)75(63(95)55(45-86)107-81)114-77-59(83-51(5)89)74(73(57(47-88)109-77)112-79-68(100)64(96)60(92)49(3)105-79)113-82-76(66(98)62(94)54(44-85)108-82)115-80-69(101)65(97)61(93)50(4)106-80/h20-21,40,42,49-50,52-57,59-82,85-88,90,92-103H,6-19,22-39,41,43-48H2,1-5H3,(H,83,89)(H,84,91)/b21-20-,42-40+/t49?,50?,52-,53+,54?,55?,56?,57?,59?,60+,61+,62-,63-,64?,65?,66-,67+,68-,69-,70?,71?,72+,73+,74+,75-,76?,77-,78+,79+,80+,81-,82-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@H](O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)C(CO)O[C@H]1O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)C1O

References

Other Databases

PubChem CID
44260683

Calculated Physicochemical Properties

Heavy Atoms 115
Rings 6
Aromatic Rings 0
Rotatable Bonds 56
Van der Waals Molecular Volume 1636.93
Topological Polar Surface Area 525.29
Hydrogen Bond Donors 19
Hydrogen Bond Acceptors 31
logP 12.97
Molar Refractivity 435.04