Chem
J-GLOBAL ID：200907015585499908
Nikkaji number：J1.615.718J
1-O-[6-O-[8-O-(N-Glycolyl-α-neuraminosyl)-N-glycolyl-α-neuraminosyl]-β-D-glucopyranosyl]-N-[(R)-2-hydroxybehenoyl]-16-methyl-18-norphytosphingosine
1-O-[6-O-[8-O-(N-グリコリル-α-ノイラミノシル)-N-グリコリル-α-ノイラミノシル]-β-D-グルコピラノシル]-N-[(R)-2-ヒドロキシベヘノイル]-16-メチル-18-ノルフィトスフィンゴシン
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
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
Molecular formula： C68H125N3O28
Molecular formula furigana： C68-H125-N3-O28
Molecular weight： 1432.741
InChI：
InChI=1S/C68H125N3O28/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-27-30-33-45(77)63(89)69-43(55(83)44(76)32-29-26-23-21-18-19-22-25-28-31-42(2)3)40-94-64-60(88)59(87)57(85)50(96-64)41-95-67(65(90)91)34-46(78)54(71-52(82)39-75)62(98-67)58(86)49(37-73)97-68(66(92)93)35-47(79)53(70-51(81)38-74)61(99-68)56(84)48(80)36-72/h42-50,53-62,64,72-80,83-88H,4-41H2,1-3H3,(H,69,89)(H,70,81)(H,71,82)(H,90,91)(H,92,93)/t43-,44+,45+,46-,47-,48+,49+,50+,53+,54+,55-,56+,57+,58+,59-,60+,61+,62+,64+,67+,68+/m0/s1
InChI key：
QTCARZVVHMXMFU-NLKVPLHPSA-N
SMILES：
CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO[C@@]2(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O2)[C@H](O)[C@@H](CO)O[C@@]2(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O2)[C@H](O)[C@H](O)CO)C(=O)O)C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCC(C)C
Systematic name (3)：
- 1-O-[6-O-[8-O-(N-グリコリル-α-ノイラミノシル)-N-グリコリル-α-ノイラミノシル]-β-D-グルコピラノシル]-N-[(R)-2-ヒドロキシベヘノイル]-16-メチル-18-ノルフィトスフィンゴシン
- (2R,4S,5R,6R)-6-[(1S,2R)-2-{[(2S,4S,5R,6R)-2-カルボキシ-4-ヒドロキシ-5-(2-ヒドロキシアセトアミド)-6-[(1R,2R)-1,2,3-トリヒドロキシプロピル]オキサン-2-イル]オキシ}-1,3-ジヒドロキシプロピル]-2-{[(2R,3S,4S,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]-16-メチルヘプタデシル]オキシ}-3,4,5-トリヒドロキシオキサン-2-イル]メトキシ}-4-ヒドロキシ-5-(2-ヒドロキシアセトアミド)オキサン-2-カルボン酸
- (2R,4S,5R,6R)-6-[(1S,2R)-2-{[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(2-hydroxyacetamido)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4R)-3,4-dihydroxy-2-[(2R)-2-hydroxydocosanamido]-16-methylheptadecyl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-hydroxy-5-(2-hydroxyacetamido)oxane-2-carboxylic acid
- 1-O-[6-O-[8-O-(N-Glycolyl-α-neuraminosyl)-N-glycolyl-α-neuraminosyl]-β-D-glucopyranosyl]-N-[(R)-2-hydroxybehenoyl]-16-methyl-18-norphytosphingosine
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