In-Silico Structure Database (LMISSD)

O OH O HO O NH OH O HO O OH O O OH HO OH O OH O HO NH OH O HO O OH H OH O NH H OH O O HO OH O
Systematic Name
Fucα1-4GlcNAcβ1-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
LM ID
LMSP0504AK07
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1685.996777
Formula
C82H147N3O32
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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)
LUYDMOVWKNHOCG-RHTZLXOQSA-N
InChi (Click to copy)
InChI=1S/C82H147N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(94)85-51(52(93)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)47-106-79-69(103)67(101)73(57(46-90)112-79)114-81-70(104)76(64(98)54(43-87)109-81)117-78-60(84-50(5)92)74(62(96)53(42-86)108-78)115-82-71(105)75(63(97)55(44-88)110-82)116-77-59(83-49(4)91)65(99)72(56(45-89)111-77)113-80-68(102)66(100)61(95)48(3)107-80/h20-21,38,40,48,51-57,59-82,86-90,93,95-105H,6-19,22-37,39,41-47H2,1-5H3,(H,83,91)(H,84,92)(H,85,94)/b21-20-,40-38+/t48?,51-,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)
CC1O[C@@H](O[C@H]2C(CO)O[C@H](O[C@H]3C(O)[C@H](OC(CO)[C@H]3O)O[C@H]3C(NC(C)=O)[C@H](OC(CO)[C@@H]3O)O[C@@H]3[C@H](O)C(CO)O[C@H](O[C@H]4C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]4O)C3O)C(NC(C)=O)[C@@H]2O)[C@H](O)C(O)[C@H]1O

References

Other Databases

PubChem CID
44260698

Calculated Physicochemical Properties

Heavy Atoms 117
Rings 6
Aromatic Rings 0
Rotatable Bonds 56
Van der Waals Molecular Volume 1654.08
Topological Polar Surface Area 554.39
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 32
logP 11.59
Molar Refractivity 439.30