In-Silico Structure database (LMISSD)
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LM ID | LMSP0505CH04 | |||||||||||||||||||||||||||
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Common Name | - | |||||||||||||||||||||||||||
Systematic Name | Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1- 3Galβ1-4Glcβ-Cer(d18:1/22:0) | |||||||||||||||||||||||||||
Synonyms | - | |||||||||||||||||||||||||||
Exact Mass | ||||||||||||||||||||||||||||
Formula | C106H188N4O51 | |||||||||||||||||||||||||||
Category | Sphingolipids [SP] | |||||||||||||||||||||||||||
Main Class | Neutral glycosphingolipids [SP05] | |||||||||||||||||||||||||||
Sub Class | Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505] | |||||||||||||||||||||||||||
PubChem Compound ID (CID) | 44261447 | |||||||||||||||||||||||||||
InChIKey | JDYNRKRZTSOOPW-JNXSWAQYSA-N | |||||||||||||||||||||||||||
InChI | InChI=1S/C106H188N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-3 9-41-66(123)110-56(57(122)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)50-142-100- 84(138)80(134)89(63(47-116)152-100)154-105-86(140)96(75(129)60(44-113)147-105)16 1-99-69(109-55(7)121)93(158-102-82(136)78(132)71(125)52(4)144-102)91(65(49-118)1 51-99)156-106-87(141)94(73(127)61(45-114)148-106)159-97-67(107-53(5)119)76(130)8 8(62(46-115)149-97)153-104-85(139)95(74(128)59(43-112)146-104)160-98-68(108-54(6 )120)92(157-101-81(135)77(131)70(124)51(3)143-101)90(64(48-117)150-98)155-103-83 (137)79(133)72(126)58(42-111)145-103/h38,40,51-52,56-65,67-106,111-118,122,124-1 41H,8-37,39,41-50H2,1-7H3,(H,107,119)(H,108,120)(H,109,121)(H,110,123)/b40-38+/t 51?,52?,56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70+,71+,72-,73-,74-, 75-,76+,77?,78?,79-,80+,81-,82-,83?,84?,85?,86?,87?,88+,89+,90+,91+,92+,93+,94-, 95-,96-,97-,98-,99-,100+,101+,102+,103-,104-,105-,106-/m0/s1 | |||||||||||||||||||||||||||
SMILES | CC(=O)NC1[C@@H](O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C @H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H ]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4 O)[C@H](O)C3NC(C)=O)C2O)C(CO)O[C@H]1O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@@H]2C(CO)O[ C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O )C1O | |||||||||||||||||||||||||||
MS Spectra | - | |||||||||||||||||||||||||||
Status | Active (generated by computational methods) | |||||||||||||||||||||||||||
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