In-Silico Structure Database (LMISSD)

HO OH O HO O OH OH O O OH OH O O HO OH OH OH O HO HO OH OH O HO O OH O HO O OH H OH O NH H OH O O HO OH O
Systematic Name
Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0502AW04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1755.975769
Formula
C82H149NO38
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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)
IZRWFLOEAHYMOB-KJNDZUKWSA-N
InChi (Click to copy)
InChI=1S/C82H149NO38/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-54(92)83-45(46(91)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)44-108-76-64(102)61(99)70(52(42-89)114-76)116-78-65(103)62(100)71(53(43-90)115-78)117-79-66(104)73(57(95)48(38-85)110-79)119-81-68(106)75(59(97)50(40-87)112-81)121-82-69(107)74(58(96)51(41-88)113-82)120-80-67(105)72(56(94)49(39-86)111-80)118-77-63(101)60(98)55(93)47(37-84)109-77/h33,35,45-53,55-82,84-91,93-107H,3-32,34,36-44H2,1-2H3,(H,83,92)/b35-33+/t45-,46+,47?,48?,49?,50?,51?,52?,53?,55-,56-,57-,58-,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)
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[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[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC

References

Other Databases

PubChem CID
44260343

Calculated Physicochemical Properties

Heavy Atoms 121
Rings 7
Aromatic Rings 0
Rotatable Bonds 57
Van der Waals Molecular Volume 1680.38
Topological Polar Surface Area 638.10
Hydrogen Bond Donors 24
Hydrogen Bond Acceptors 38
logP 9.55
Molar Refractivity 444.55