Chem
J-GLOBAL ID：200907034895292941
Nikkaji number：J1.185.559H
1-O-(1-O,2-O-Dihexadecanoyl-L-glycero-3-phospho)-6-O-[4-O-α-D-mannopyranosyl-2-amino-6-[3-(4-nitro-2,1,3-benzoxadiazole-7-ylamino)propanoylamino]-2,6-dideoxy-α-D-glucopyranosyl]-D-myo-inositol
1-O-(1-O,2-O-ジヘキサデカノイル-L-グリセロ-3-ホスホ)-6-O-[4-O-α-D-マンノピラノシル-2-アミノ-6-[3-(4-ニトロ-2,1,3-ベンゾオキサジアゾール-7-イルアミノ)プロパノイルアミノ]-2,6-ジデオキシ-α-D-グルコピラノシル]-D-myo-イノシトール
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： C62H107N5[N+]O24[O-]P
Molecular formula furigana： C62-H107-N6-O25-P
Molecular weight： 1367.529
InChI：
InChI=1S/C62H107N6O25P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-45(71)85-37-39(87-46(72)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-86-94(83,84)92-60-56(79)54(77)53(76)55(78)59(60)91-61-47(63)51(74)58(90-62-57(80)52(75)50(73)43(36-69)89-62)42(88-61)35-65-44(70)33-34-64-40-31-32-41(68(81)82)49-48(40)66-93-67-49/h31-32,39,42-43,47,50-62,64,69,73-80H,3-30,33-38,63H2,1-2H3,(H,65,70)(H,83,84)/t39-,42-,43-,47-,50-,51-,52+,53-,54-,55+,56-,57+,58-,59-,60-,61-,62-/m1/s1
InChI key：
TXHLRRGLMADODP-YNGWROSQSA-N
SMILES：
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CNC(=O)CCNc2ccc([N+](=O)[O-])c3nonc23)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1N)OC(=O)CCCCCCCCCCCCCCC
Systematic name (3)：
- 1-O-(1-O,2-O-ジヘキサデカノイル-L-グリセロ-3-ホスホ)-6-O-[4-O-α-D-マンノピラノシル-2-アミノ-6-[3-(4-ニトロ-2,1,3-ベンゾオキサジアゾール-7-イルアミノ)プロパノイルアミノ]-2,6-ジデオキシ-α-D-グルコピラノシル]-D-myo-イノシトール
- {[(1R,2R,3S,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-アミノ-4-ヒドロキシ-6-({3-[(7-ニトロ-2,1,3-ベンゾオキサジアゾール-4-イル)アミノ]プロパンアミド}メチル)-5-{[(2R,3S,4S,5S,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}オキサン-2-イル]オキシ}-3,4,5,6-テトラヒドロキシシクロヘキシル]オキシ}[(2R)-2,3-ビス(ヘキサデカノイルオキシ)プロポキシ]ホスフィン酸
- {[(1R,2R,3S,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-amino-4-hydroxy-6-({3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]propanamido}methyl)-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxy}[(2R)-2,3-bis(hexadecanoyloxy)propoxy]phosphinic acid
- 1-O-(1-O,2-O-Dihexadecanoyl-L-glycero-3-phospho)-6-O-[4-O-α-D-mannopyranosyl-2-amino-6-[3-(4-nitro-2,1,3-benzoxadiazole-7-ylamino)propanoylamino]-2,6-dideoxy-α-D-glucopyranosyl]-D-myo-inositol
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