In-Silico Structure Database (LMISSD)

OH HO O NH OH O HO O O OH O O HO OH HO O OH HO OH OH O HO O O OH H OH O NH H O
Systematic Name
Fucα1-2Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
LM ID
LMSP0504AD07
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1482.917403
Formula
C74H134N2O27
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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)
ROUFEVQVXRTRDK-UPPVOCBOSA-N
InChi (Click to copy)
InChI=1S/C74H134N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-54(83)76-48(49(82)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)45-94-71-64(92)62(90)66(53(44-80)99-71)100-73-65(93)68(59(87)52(43-79)97-73)102-70-55(75-47(4)81)67(58(86)51(42-78)96-70)101-74-69(61(89)57(85)50(41-77)98-74)103-72-63(91)60(88)56(84)46(3)95-72/h19-20,37,39,46,48-53,55-74,77-80,82,84-93H,5-18,21-36,38,40-45H2,1-4H3,(H,75,81)(H,76,83)/b20-19-,39-37+/t46?,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-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@H](O)C(CO)O[C@H]1O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)C1O

References

Other Databases

PubChem CID
44260642

Calculated Physicochemical Properties

Heavy Atoms 103
Rings 5
Aromatic Rings 0
Rotatable Bonds 52
Van der Waals Molecular Volume 1475.73
Topological Polar Surface Area 464.30
Hydrogen Bond Donors 17
Hydrogen Bond Acceptors 27
logP 11.91
Molar Refractivity 392.02