(Q27162612)

English

1-(9S,13S,12-oxophytodienoyl)-2-(7Z,10Z,13Z)-hexadecatrienoyl-3-(beta-D-galactosyl)-sn-glycerol

chemical compound

In more languages

Statements

type of chemical entity

0 references

chemical compound

0 references

760.476±0 dalton

1 reference

language of work or name

CMC_7536 (English)

9 October 2016

stereoisomer of

1-(9S,13S-12-oxo-11,15Z-phytodienoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-(beta-D-galactosyl)-sn-glycerol

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(2R)-1-[8-[(1R,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(2R)-1-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₄₃H₆₈O₁₁

1 reference

language of work or name

CMC_7536 (English)

9 October 2016

canonical SMILES

CCC=CCC=CCC=CCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)O)O)COC(=O)CCCCCCCC2C=CC(=O)C2CC=CCC

1 reference

language of work or name

CMC_7536 (English)

9 October 2016

isomeric SMILES

CC/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCC[C@H]2C=CC(=O)[C@H]2C/C=C\CC

1 reference

language of work or name

CMC_7536 (English)

9 October 2016

Identifiers

InChI=1S/C43H68O11/c1-3-5-7-8-9-10-11-12-13-14-15-18-23-27-39(47)53-34(32-52-43-42(50)41(49)40(48)37(30-44)54-43)31-51-38(46)26-22-19-16-17-21-24-33-28-29-36(45)35(33)25-20-6-4-2/h5-7,9-10,12-13,20,28-29,33-35,37,40-44,48-50H,3-4,8,11,14-19,21-27,30-32H2,1-2H3/b7-5-,10-9-,13-12-,20-6-/t33-,34+,35-,37+,40-,41-,42+,43+/m0/s1

1 reference

language of work or name

CMC_7536 (English)

9 October 2016

CWRWJDAEKWYUJT-CGKXPTHNSA-N

2 references

language of work or name

CMC_7536 (English)

9 October 2016

ChEBI release 2020-09-01

CAS Registry Number

0 references

1 reference

language of work or name

(2S)-1-(beta-D-Galactopyranosyloxy)-3-[(8-{(1S,5S)-4-oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl}octanoyl)oxy]-2-propanyl (7Z,10Z,13Z)-7,10,13-hexadecatrienoate (English)

9 October 2016

2 references

language of work or name

CMC_7536 (English)

9 October 2016

matched by identifier from

CWRWJDAEKWYUJT-CGKXPTHNSA-N

mapping relation type

2 references

language of work or name

1-(9S,13S,12-oxophytodienoyl)-2-(7Z,10Z,13Z)-hexadecatrienoyl-3-(beta-D-galactosyl)-sn-glycerol (English)

9 October 2016

matched by identifier from

International Chemical Identifier

InChI=1S/C43H68O11/c1-3-5-7-8-9-10-11-12-13-14-15-18-23-27-39(47)53-34(32-52-43-42(50)41(49)40(48)37(30-44)54-43)31-51-38(46)26-22-19-16-17-21-24-33-28-29-36(45)35(33)25-20-6-4-2/h5-7,9-10,12-13,20,28-29,33-35,37,40-44,48-50H,3-4,8,11,14-19,21-27,30-32H2,1-2H3/b7-5-,10-9-,13-12-,20-6-/t33-,34+,35-,37+,40-,41-,42+,43+/m0/s1

UniChem compound ID

1 reference

DSSTox substance ID

2 references

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

matched by identifier from

CWRWJDAEKWYUJT-CGKXPTHNSA-N

DSSTOX compound identifier

0 references

1 reference

CWRWJDAEKWYUJT-CGKXPTHNSA-N

17 April 2021

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

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