Chem
J-GLOBAL ID：200907039414298951
Nikkaji number：J2.643.968J
(3S,3′S,9Z,15E)-3,3′-Dihydroxy-15′-nitro-β,β-carotene-4,4′-dione
(3S,3′S,9Z,15E)-3,3′-ジヒドロキシ-15′-ニトロ-β,β-カロテン-4,4′-ジオン
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： C40H51[N+]O5[O-]
Molecular formula furigana： C40-H51-N-O6
Molecular weight： 641.849
InChI：
InChI=1S/C40H51NO6/c1-26(13-11-14-27(2)18-21-33-30(5)37(44)35(42)24-39(33,7)8)17-20-32(41(46)47)23-29(4)16-12-15-28(3)19-22-34-31(6)38(45)36(43)25-40(34,9)10/h11-23,35-36,42-43H,24-25H2,1-10H3/b13-11+,16-12+,21-18+,22-19+,26-17+,27-14-,28-15+,29-23+,32-20+/t35-,36-/m0/s1
InChI key：
YDVSAYDEYSDXDI-XHPUUSPASA-N
SMILES：
C/C(=C\C=C(/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C)\[N+](=O)[O-])/C=C/C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C
Systematic name (3)：
- (3S,3′S,9Z,15E)-3,3′-ジヒドロキシ-15′-ニトロ-β,β-カロテン-4,4′-ジオン
- (6S)-6-ヒドロキシ-3-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-ヒドロキシ-2,6,6-トリメチル-3-オキソシクロヘキサ-1-エン-1-イル]-3,7,12,16-テトラメチル-10-ニトロオクタデカ-1,3,5,7,9,11,13,15,17-ノナエン-1-イル]-2,4,4-トリメチルシクロヘキサ-2-エン-1-オン
- (6S)-6-hydroxy-3-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyl-10-nitrooctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one
- (3S,3′S,9Z,15E)-3,3′-Dihydroxy-15′-nitro-β,β-carotene-4,4′-dione
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