Chem
J-GLOBAL ID：200907010145546406
Nikkaji number：J1.615.719H
1-O-[6-O-[8-O-(N-Glycolyl-α-neuraminosyl)-N-acetyl-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-アセチル-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： C68H125N3O27
Molecular formula furigana： C68-H125-N3-O27
Molecular weight： 1416.742
InChI：
InChI=1S/C68H125N3O27/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-31-34-46(77)63(88)70-44(55(82)45(76)33-30-27-24-22-19-20-23-26-29-32-42(2)3)40-93-64-60(87)59(86)57(84)51(95-64)41-94-67(65(89)90)35-47(78)53(69-43(4)75)62(97-67)58(85)50(38-73)96-68(66(91)92)36-48(79)54(71-52(81)39-74)61(98-68)56(83)49(80)37-72/h42,44-51,53-62,64,72-74,76-80,82-87H,5-41H2,1-4H3,(H,69,75)(H,70,88)(H,71,81)(H,89,90)(H,91,92)/t44-,45+,46+,47-,48-,49+,50+,51+,53+,54+,55-,56+,57+,58+,59-,60+,61+,62+,64+,67+,68+/m0/s1
InChI key：
MZSZLGFWECAOOD-YTZXMMRLSA-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)C)[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-アセチル-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}-5-アセトアミド-4-ヒドロキシオキサン-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}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
- 1-O-[6-O-[8-O-(N-Glycolyl-α-neuraminosyl)-N-acetyl-α-neuraminosyl]-β-D-glucopyranosyl]-N-[(R)-2-hydroxybehenoyl]-16-methyl-18-norphytosphingosine
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