Chem
J-GLOBAL ID：200907027480740845   Nikkaji number：J2.405.062I

Heteroxanthin

ヘテロキサンチン
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： C40H56O4
Molecular formula furigana： C40-H56-O4
Molecular weight： 600.884
InChI： InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-20,23-24,34-35,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1
InChI key： ZEXQVPRPMQVOFT-DGDOQUKGSA-N
SMILES： C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C#CC1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(\C)/C=C/[C@@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O
Systematic name  (3)：
  • (3S,3′R,5R,6R)-7′,8′-ジデヒドロ-5,6-ジヒドロ-3,3′,5,6-テトラヒドロキシ-β,β-カロテン
  • (1R,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-ヒドロキシ-2,6,6-トリメチルシクロヘキサ-1-エン-1-イル]-3,7,12,16-テトラメチルオクタデカ-1,3,5,7,9,11,13,15-オクタエン-17-イン-1-イル]-2,6,6-トリメチルシクロヘキサン-1,2,4-トリオール
  • (1R,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol
Other name (3)：
  • (3S,3′R,5R,6R)-7′,8′-Didehydro-5,6-dihydro-3,3′,5,6-tetrahydroxy-β,β-carotene
  • ヘテロキサンチン
  • Heteroxanthin
CAS registry number： 29488-00-4
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