(Q27287965)

beta-Chlorogenin (English)

(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,18'R,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',19'-diol

14 October 2016

stereoisomer of

2 references

based on heuristic

inferred from InChIKey

1 reference

1 reference

C₂₇H₄₄O₄

1 reference

beta-Chlorogenin (English)

14 October 2016

canonical SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)O)C)C)OC1

1 reference

beta-Chlorogenin (English)

14 October 2016

isomeric SMILES

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1

1 reference

Steroidal sapogenins from Allium rotundum

beta-Chlorogenin (English)

14 October 2016

1 reference

1 reference

Garlic (allium sativum)

1 reference

stated in

Saponins in garlic as modifiers of the risk of cardiovascular disease

Identifiers

InChI

InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22-,23+,24+,25-,26+,27-/m1/s1

1 reference

beta-Chlorogenin (English)

PZNPHSFXILSZTM-LHCNFSBLSA-N

14 October 2016

InChIKey

1 reference

Global Substance Registration System

beta-Chlorogenin (English)

14 October 2016

1 reference

UNII

R88XV7YUIG

β-chlorogenin (English)

14 October 2016

1 reference

(3beta,5alpha,6beta,25R)-Spirostan-3,6-diol (English)

14 October 2016

2 references

beta-Chlorogenin (English)

matched by identifier from

14 October 2016

InChIKey

PZNPHSFXILSZTM-LHCNFSBLSA-N

1 reference

0 references

DSSTOX compound identifier

0 references

2 references

Global Substance Registration System

UNII

R88XV7YUIG

β-chlorogenin (English)

matched by identifier from

14 October 2016

InChIKey

PZNPHSFXILSZTM-LHCNFSBLSA-N

1 reference

http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download