In-Silico Structure Database (LMISSD)

O HO O OH OH O O HO OH OH O O O O OH OH HO OH HO HO HO O OH H OH O NH H OH O
Systematic Name
Fucα1-2Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0502AU01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1331.781304
Formula
C64H117NO27
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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]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]

String Representations

InChiKey (Click to copy)
FETDANQQZDWRMB-LTGJDSTRSA-N
InChi (Click to copy)
InChI=1S/C64H117NO27/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(70)38(65-44(71)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-83-60-53(80)50(77)56(42(34-68)87-60)89-62-54(81)51(78)57(43(35-69)88-62)90-63-55(82)58(47(74)41(33-67)85-63)91-64-59(49(76)46(73)40(32-66)86-64)92-61-52(79)48(75)45(72)37(3)84-61/h28,30,37-43,45-64,66-70,72-82H,4-27,29,31-36H2,1-3H3,(H,65,71)/b30-28+/t37?,38-,39+,40?,41?,42?,43?,45+,46-,47-,48?,49-,50+,51+,52-,53?,54?,55?,56+,57-,58-,59?,60+,61+,62-,63?,64+/m0/s1
SMILES (Click to copy)
CC1O[C@@H](OC2[C@@H](OC(CO)[C@@H](O)[C@H]2O)O[C@H]2C(O)[C@H](OC(CO)[C@H]2O)O[C@@H]2C(CO)O[C@H](O[C@H]3C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]3O)C(O)[C@@H]2O)[C@H](O)C(O)[C@H]1O

References

Other Databases

PubChem CID
44260324

Calculated Physicochemical Properties

Heavy Atoms 92
Rings 5
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 1297.01
Topological Polar Surface Area 455.43
Hydrogen Bond Donors 17
Hydrogen Bond Acceptors 27
logP 8.87
Molar Refractivity 343.58