In-Silico Structure Database (LMISSD)

O OH O HO HO NH NH OH O O O OH O OH O HO HO OH OH O OH HO O OH O O HO H OH O NH H OH O O HO OH O
Systematic Name
GalNAcβ1-4(Galα1-3Galβ1-4GlcNAcβ1-3)Galβ1-4Glcβ-Cer(d18:1/24:0)
LM ID
LMSP0503AP05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1704.007342
Formula
C82H149N3O33
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Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
GalNAcbeta1-4Galbeta1-4Glc- (Ganglio series) [SP0503]

String Representations

InChiKey (Click to copy)
CRFQZOZHNFTXDZ-IHMRGNMCSA-N
InChi (Click to copy)
InChI=1S/C82H149N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(95)85-50(51(94)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-107-79-69(104)67(102)73(56(45-90)112-79)115-82-71(106)76(74(57(46-91)113-82)116-77-59(83-48(3)92)64(99)61(96)52(41-86)108-77)118-78-60(84-49(4)93)65(100)72(55(44-89)111-78)114-81-70(105)75(63(98)54(43-88)110-81)117-80-68(103)66(101)62(97)53(42-87)109-80/h37,39,50-57,59-82,86-91,94,96-106H,5-36,38,40-47H2,1-4H3,(H,83,92)(H,84,93)(H,85,95)/b39-37+/t50-,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)
CC(=O)NC1[C@@H](OC(CO)[C@H](O)[C@@H]1O)O[C@@H]1[C@H](O[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3O)[C@H](O)C2NC(C)=O)C(O)[C@@H](OC1CO)O[C@@H]1C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]1O

References

Other Databases

PubChem CID
44260608

Calculated Physicochemical Properties

Heavy Atoms 118
Rings 6
Aromatic Rings 0
Rotatable Bonds 58
Van der Waals Molecular Volume 1665.51
Topological Polar Surface Area 574.62
Hydrogen Bond Donors 21
Hydrogen Bond Acceptors 33
logP 11.07
Molar Refractivity 441.30