adonitoxin (Q27103968)

Adonitoxigenin 3-O-alpha-L-rhamnoside (English)

(3S,5R,8R,9S,10R,13R,14S,16R,17R)-14,16-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

5 October 2016

stereoisomer of

1 reference

based on heuristic

inferred from InChI

(3S,5R,8R,9S,10R,13R,14S,16S,17R)-14,16-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₉H₄₂O₁₀

1 reference

Adonitoxigenin 3-O-alpha-L-rhamnoside (English)

5 October 2016

canonical SMILES

CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)O)O)C)C=O)O)O)O

1 reference

Adonitoxigenin 3-O-alpha-L-rhamnoside (English)

5 October 2016

isomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C=O)O)O)O

1 reference

Coumarins of Adonis mongolica

Adonitoxigenin 3-O-alpha-L-rhamnoside (English)

5 October 2016

1 reference

Adonis wolgensis

1 reference

stated in

Cardenoloids of Adonis wolgensis

Identifiers

InChI

InChI=1S/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1

1 reference

Adonitoxigenin 3-O-alpha-L-rhamnoside (English)

5 October 2016

2 references

Adonitoxigenin 3-O-alpha-L-rhamnoside (English)

5 October 2016

stated in

ChEBI release 2020-09-01

2 references

adonitoxin (English)

5 October 2016

https://commonchemistry.cas.org/detail?cas_rn=17651-61-5

10 April 2021

1 reference

adonitoxin (English)

5 October 2016

2 references

Adonitoxigenin 3-O-alpha-L-rhamnoside (English)

5 October 2016

ChEBI ID

28930

mapping relation type

2 references

adonitoxin (English)

5 October 2016

International Chemical Identifier

InChI

InChI=1S/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1

1 reference

1 reference

DSSTOX compound identifier

0 references

1 reference

Global Substance Registration System

UNII

HQ20654884

ADONITOXIN (English)

ECHA Substance Infocard ID

5 October 2016

100.037.832

1 reference

stated in

ECHA Substance Infocard database

ECHA Substance Infocard ID

27 December 2018

Adonitoxin (English)

CAS no.: 17651-61-5 (English)

1 reference

Global Substance Registration System

adonitoxin (English)

5 October 2016

2 references

UNII

HQ20654884

ADONITOXIN (English)

5 October 2016

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

0 references

1 reference