(Q76804365)

English

[(2S)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

chemical compound

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instance of

type of chemical entity

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subclass of

1-alpha-linolenoyl 2-acylglycerolipid

1 reference

based on heuristic

inferred from SMILES

mass

776.5438486319998 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

stereoisomer of

[(2R)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₄₅H₇₆O₁₀

0 references

canonical SMILES

CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=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=C\C/C=C\C/C=C\CC

0 references

Identifiers

InChI

InChI=1S/C45H76O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,38-39,42-46,49-51H,3-4,6,8-10,15-16,21-37H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1

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InChIKey

YNSRHGCGBFCDGK-ROUQBACDSA-N

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PubChem CID

90657614

1 reference

matched by identifier from

InChIKey

YNSRHGCGBFCDGK-ROUQBACDSA-N

1 reference

2 references

https://www.swisslipids.org/#/downloads

retrieved

6 November 2021

matched by identifier from

InChIKey

YNSRHGCGBFCDGK-ROUQBACDSA-N

(Q76804365)

[(2S)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

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