Chem
J-GLOBAL ID：200907036013840410   Nikkaji number：J1.176.701J

Roselipin 2A

ロセリピン2A
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： C42H74O15
Molecular formula furigana： C42-H74-O15
Molecular weight： 819.039
InChI： InChI=1S/C42H74O15/c1-12-21(2)13-22(3)14-27(8)40(57-42-39(52)38(51)37(50)33(56-42)20-54-30(11)44)28(9)16-25(6)34(47)23(4)15-24(5)35(48)26(7)17-29(10)41(53)55-19-32(46)36(49)31(45)18-43/h15-17,21-23,26-28,31-40,42-43,45-52H,12-14,18-20H2,1-11H3/b24-15+,25-16+,29-17+/t21?,22?,23?,26?,27?,28?,31-,32-,33+,34?,35?,36+,37+,38-,39-,40?,42-/m0/s1
InChI key： NCIXLNTUPVOTSJ-FQNZKPCJSA-N
SMILES： CCC(C)CC(C)CC(C)C(O[C@@H]1O[C@H](COC(=O)C)[C@@H](O)[C@H](O)[C@@H]1O)C(C)/C=C(\C)/C(O)C(C)/C=C(\C)/C(O)C(C)/C=C(\C)/C(=O)OC[C@H](O)[C@H](O)[C@@H](O)CO
Systematic name  (3)：
  • (2E,6E,10E)-13-[(6-O-アセチル-β-D-マンノピラノシル)オキシ]-5,9-ジヒドロキシ-2,4,6,8,10,12,14,16,18-ノナメチルイコサ-2,6,10-トリエン酸(2S,3R,4S)-2,3,4,5-テトラヒドロキシペンチル
  • (2S,3R,4S)-2,3,4,5-テトラヒドロキシペンチル (2E,6E,10E)-13-{[(2R,3S,4S,5S,6R)-6-[(アセチルオキシ)メチル]-3,4,5-トリヒドロキシオキサン-2-イル]オキシ}-5,9-ジヒドロキシ-2,4,6,8,10,12,14,16,18-ノナメチルイコサ-2,6,10-トリエノアート
  • (2S,3R,4S)-2,3,4,5-tetrahydroxypentyl (2E,6E,10E)-13-{[(2R,3S,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate
Other name (3)：
  • (2E,6E,10E)-13-[(6-O-Acetyl-β-D-mannopyranosyl)oxy]-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoic acid (2S,3R,4S)-2,3,4,5-tetrahydroxypentyl ester
  • ロセリピン2A
  • Roselipin 2A
CAS registry number： 232258-26-3
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