Marvin  05120616232D          

 22 21  0  0  0  0            999 V2000
    6.1724   -0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4579   -0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7434   -0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0289   -0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -1.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -2.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -3.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -3.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0289   -4.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7434   -3.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4579   -4.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724   -3.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724   -3.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8868   -2.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6013   -3.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724   -1.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8868   -1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3158   -1.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0303   -3.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3158   -2.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 22 20  2  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <ID>
CHEBI:28364

> <NAME>
all-cis-5,8,11,14,17-icosapentaenoic acid

> <DEFINITION>
An icosapentaenoic acid having five cis-double bonds at positions 5, 8, 11, 14 and 17.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:42328; CHEBI:23901; CHEBI:4764

> <SYNONYM>
Timnodonic acid; Icosapentaenoic acid; EPA; Eicosapentaenoic acid; Eicosapentaenoic acid; cis-Delta(5,8,11,14,17)-eicosapentaenoic acid; cis-5,8,11,14,17-EPA; cis-5,8,11,14,17-eicosapentaenoic acid; cis, cis, cis, cis, cis-eicosa-5,8,11,14,17-pentaenoic acid; all-cis-icosa-5,8,11,14,17-pentaenoic acid; all-cis-5,8,11,14,17-eicosapentaenoic acid; 5,8,11,14,17-Icosapentaenoic acid; 5,8,11,14,17-EICOSAPENTAENOIC ACID; (all-Z)-5,8,11,14,17-eicosapentaenoic acid; (5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid; (5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid; (5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoate; (5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-eicosapentaenoic acid

> <IUPAC_NAME>
(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid

> <INN>
icosapentum; icosapento; icosapent

> <FORMULA>
C20H30O2

> <MASS>
302.45100

> <MONOISOTOPIC_MASS>
302.22458

> <CHARGE>
0

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O

> <INCHI>
InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-

> <INCHIKEY>
JAZBEHYOTPTENJ-JLNKQSITSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1714433

> <CAS_REGISTRY_NUMBER>
10417-94-4

> <REAXYS_REGISTRY_NUMBER>
1714433

> <CHEMIDPLUS>
10417-94-4

> <DRUGBANK_ACCESSION>
DB00159

> <KEGG_COMPOUND_ACCESSION>
C06428

> <KEGG_DRUG_ACCESSION>
D08061

> <KNAPSACK_ACCESSION>
C00001215

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01030759

> <METACYC_ACCESSION>
EICOSAPENTAENOATE

> <PDBECHEM_ACCESSION>
EPA

> <PUBMED_CITATION>
12549599; 18638380; 19054597; 21118482; 21274596; 23920312; 24108131; 24238887; 24387137; 24389665; 9668087

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