Chem
J-GLOBAL ID：200907014155846780   Nikkaji number：J1.176.699D

Roselipin 1A

ロセリピン1A
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： C40H72O14
Molecular formula furigana： C40-H72-O14
Molecular weight： 777.002
InChI： InChI=1S/C40H72O14/c1-11-20(2)12-21(3)13-26(8)38(54-40-37(50)36(49)35(48)31(18-42)53-40)27(9)15-24(6)32(45)22(4)14-23(5)33(46)25(7)16-28(10)39(51)52-19-30(44)34(47)29(43)17-41/h14-16,20-22,25-27,29-38,40-50H,11-13,17-19H2,1-10H3/b23-14+,24-15+,28-16+/t20?,21?,22?,25?,26?,27?,29-,30-,31+,32?,33?,34+,35+,36-,37-,38?,40-/m0/s1
InChI key： PQKVMUDGLBZIJJ-GEXIMXJRSA-N
SMILES： CCC(C)CC(C)CC(C)C(O[C@@H]1O[C@H](CO)[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-(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)-5,9-ジヒドロキシ-2,4,6,8,10,12,14,16,18-ノナメチル-13-{[(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}イコサ-2,6,10-トリエノアート
  • (2S,3R,4S)-2,3,4,5-tetrahydroxypentyl (2E,6E,10E)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate
Other name (3)：
  • (2E,6E,10E)-13-(β-D-Mannopyranosyloxy)-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1A
  • Roselipin 1A
CAS registry number： 232258-17-2
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