In-Silico Structure Database (LMISSD)

OH OH O O HO OH O OH O O HO OH HO O OH OH HO OH O HO O OH O HO H OH O NH H O
Systematic Name
Fucα1-2Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0502AU04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1415.875204
Formula
C70H129NO27
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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)
JQVWZYYEUDJHEM-KXEFMZNISA-N
InChi (Click to copy)
InChI=1S/C70H129NO27/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(77)71-44(45(76)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-89-66-59(86)56(83)62(48(40-74)93-66)95-68-60(87)57(84)63(49(41-75)94-68)96-69-61(88)64(53(80)47(39-73)91-69)97-70-65(55(82)52(79)46(38-72)92-70)98-67-58(85)54(81)51(78)43(3)90-67/h34,36,43-49,51-70,72-76,78-88H,4-33,35,37-42H2,1-3H3,(H,71,77)/b36-34+/t43?,44-,45+,46?,47?,48?,49?,51+,52-,53-,54?,55-,56+,57+,58-,59?,60?,61?,62+,63-,64-,65?,66+,67+,68-,69?,70+/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)CCCCCCCCCCCCCCCCCCCCC)[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
44260327

Calculated Physicochemical Properties

Heavy Atoms 98
Rings 5
Aromatic Rings 0
Rotatable Bonds 50
Van der Waals Molecular Volume 1400.81
Topological Polar Surface Area 455.43
Hydrogen Bond Donors 17
Hydrogen Bond Acceptors 27
logP 11.21
Molar Refractivity 371.28