Chem
J-GLOBAL ID：200907013887796640   Nikkaji number：J1.077.006H

[(2S,3S,4R)-2-[[(2R)-2-Hydroxy-1-oxodocosyl]amino]-3,4-dihydroxyoctadecyl]4-O-[4-O-[N-[(N-acetyl-8-O-methyl-α-neuraminosyl)acetyl]-α-neuraminosyl]-β-D-galactopyranosyl]-β-D-glucopyranoside

[(2S,3S,4R)-2-[[(2R)-2-ヒドロキシ-1-オキソドコシル]アミノ]-3,4-ジヒドロキシオクタデシル]4-O-[4-O-[N-[(N-アセチル-8-O-メチル-α-ノイラミノシル)アセチル]-α-ノイラミノシル]-β-D-ガラクトピラノシル]-β-D-グルコピラノシド
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C75H137N3O31
Molecular formula furigana： C75-H137-N3-O31
Molecular weight： 1576.911
InChI： InChI=1S/C75H137N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-48(85)69(97)77-46(58(90)47(84)35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-103-70-63(95)61(93)65(53(42-81)104-70)106-71-64(96)62(94)66(54(43-82)105-71)108-75(73(100)101)38-50(87)57(67(109-75)59(91)51(88)40-79)78-55(89)39-74(72(98)99)37-49(86)56(76-45(3)83)68(107-74)60(92)52(41-80)102-4/h46-54,56-68,70-71,79-82,84-88,90-96H,5-44H2,1-4H3,(H,76,83)(H,77,97)(H,78,89)(H,98,99)(H,100,101)/t46-,47+,48+,49-,50-,51+,52+,53+,54+,56+,57+,58-,59+,60+,61+,62+,63+,64+,65+,66-,67+,68+,70+,71-,74-,75+/m0/s1
InChI key： IZOYVSFRGXUJPF-NUNPTIGOSA-N
SMILES： CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C[C@@]4(C[C@H](O)[C@@H](NC(=O)C)[C@@H](O4)[C@H](O)[C@@H](CO)OC)C(=O)O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(=O)O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Systematic name  (3)：
  • [(2S,3S,4R)-2-[[(2R)-2-ヒドロキシ-1-オキソドコシル]アミノ]-3,4-ジヒドロキシオクタデシル]4-O-[4-O-[N-[(N-アセチル-8-O-メチル-α-ノイラミノシル)アセチル]-α-ノイラミノシル]-β-D-ガラクトピラノシル]-β-D-グルコピラノシド
  • (2S,4S,5R,6R)-5-{2-[(2S,4S,5R,6R)-2-カルボキシ-6-[(1S,2R)-1,3-ジヒドロキシ-2-メトキシプロピル]-5-アセトアミド-4-ヒドロキシオキサン-2-イル]アセトアミド}-2-{[(2R,3R,4R,5R,6S)-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3S,4R)-3,4-ジヒドロキシ-2-[(2R)-2-ヒドロキシドコサンアミド]オクタデシル]オキシ}-4,5-ジヒドロキシ-2-(ヒドロキシメチル)オキサン-3-イル]オキシ}-4,5-ジヒドロキシ-2-(ヒドロキシメチル)オキサン-3-イル]オキシ}-4-ヒドロキシ-6-[(1R,2R)-1,2,3-トリヒドロキシプロピル]オキサン-2-カルボン酸
  • (2S,4S,5R,6R)-5-{2-[(2S,4S,5R,6R)-2-carboxy-6-[(1S,2R)-1,3-dihydroxy-2-methoxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]acetamido}-2-{[(2R,3R,4R,5R,6S)-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3S,4R)-3,4-dihydroxy-2-[(2R)-2-hydroxydocosanamido]octadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Other name (1)：
  • [(2S,3S,4R)-2-[[(2R)-2-Hydroxy-1-oxodocosyl]amino]-3,4-dihydroxyoctadecyl]4-O-[4-O-[N-[(N-acetyl-8-O-methyl-α-neuraminosyl)acetyl]-α-neuraminosyl]-β-D-galactopyranosyl]-β-D-glucopyranoside
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