Marvin  10300911382D          

 22 21  0  0  0  0            999 V2000
   21.3206  -15.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9806  -14.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7231  -15.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4244  -14.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1256  -15.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4244  -13.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5781  -14.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8769  -15.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1756  -14.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4331  -15.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7319  -14.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7319  -13.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0175  -13.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0175  -12.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7320  -12.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7320  -11.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4464  -10.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1609  -11.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8754  -10.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5898  -11.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3043  -10.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0188  -11.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <ID>
CHEBI:53486

> <NAME>
all-cis-icosa-8,11,14-trienoic acid

> <DEFINITION>
An icosatrienoic acid having three cis double bonds at positions 8, 11 and 14.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:43587

> <SYNONYM>
Homo-gamma-linolensaeure; Homo-gamma-linolenic acid; gamma-Homolinolenic acid; eicosa-8Z,11Z,14Z-trienoic acid; dihomo-gamma-linolenic acid; Dihomo-gamma-linolenic acid; DGLA; cis,cis,cis-8,11,14-eicosatrienoic acid; C20:3, n-6,9,12 all-cis; all-cis-Eicosa-8,11,14-triensaeure; all-cis-eicosa-8,11,14-trienoic acid; all-cis-8,11,14-icosatrienoic acid; all-cis-8,11,14-eicosatrienoic acid; 8Z,11Z,14Z-eicosatrienoic acid; 8c,11c,14c-Eicosatriensaeure; 8c,11c,14c-eicosatrienoic acid; 8,11,14-Eicosatrienoic Acid; 20:3, n-6,9,12 all-cis; (Z,Z,Z)-8,11,14-Icosatrienoic acid; (Z,Z,Z)-8,11,14-Icosatrienoate; (Z,Z,Z)-8,11,14-Eicosatrienoic acid; (8Z,11Z,14Z)-Icosatrienoic acid

> <IUPAC_NAME>
(8Z,11Z,14Z)-icosa-8,11,14-trienoic acid

> <FORMULA>
C20H34O2

> <MASS>
306.48280

> <MONOISOTOPIC_MASS>
306.25588

> <CHARGE>
0

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(O)=O

> <INCHI>
InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-

> <INCHIKEY>
HOBAELRKJCKHQD-QNEBEIHSSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1913514

> <CAS_REGISTRY_NUMBER>
1783-84-2

> <REAXYS_REGISTRY_NUMBER>
1913514

> <CHEMIDPLUS>
1783-84-2

> <DRUGBANK_ACCESSION>
DB00154

> <KEGG_COMPOUND_ACCESSION>
C03242

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01030158

> <PDBECHEM_ACCESSION>
LAX

> <PUBMED_CITATION>
3781468; 9668087

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