Ketcher 11081815162D 1   1.00000     0.00000     0

 24 23  0     0  0            999 V2000
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    9.1730  -20.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828  -19.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1739  -19.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3926  -18.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4174  -19.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8797  -21.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8817  -18.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8796  -21.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8816  -18.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5874  -20.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5882  -19.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3202  -19.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1850  -20.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0513  -20.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9185  -18.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7841  -19.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9192  -17.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  7  4  1  0     0  0
  6  5  1  0     0  0
  7  6  2  0     0  0
  8  3  1  0     0  0
 10  8  2  0     0  0
  9  5  1  0     0  0
 11  9  2  0     0  0
 12 10  1  0     0  0
 13 11  1  0     0  0
 14 12  1  0     0  0
 15 14  1  0     0  0
 16 13  1  0     0  0
 17 16  1  0     0  0
 18 15  1  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
 21 20  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 22 24  2  0     0  0
M  END
> <ID>
CHEBI:53487

> <NAME>
all-cis-docosa-7,10,13,16-tetraenoic acid

> <DEFINITION>
The all-cis-isomer of a C22 polyunsaturated fatty acid having four double bonds in the 7-, 10-, 13- and 16-positions. One of the most abundant fatty acids in the early human brain.

> <STAR>
3

> <SYNONYM>
cis,cis,cis,cis-Docosa-7,10,13,16-tetraensaeure; all-cis-7,10,13,16-docosatetraenoic acid; Adrenic acid; adrenic acid; 7Z,10Z,13Z,16Z-docosatetraenoic acid; 7,10,13,16-Docosatetraenoic acid; (7Z,10Z,13Z,16Z)-Docosa-7,10,13,16-tetraenoic acid

> <IUPAC_NAME>
(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid

> <FORMULA>
C22H36O2

> <MASS>
332.521

> <MONOISOTOPIC_MASS>
332.27153

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-

> <INCHIKEY>
TWSWSIQAPQLDBP-DOFZRALJSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1914611

> <CAS_REGISTRY_NUMBER>
28874-58-0

> <REAXYS_REGISTRY_NUMBER>
1914611

> <CHEMIDPLUS>
28874-58-0

> <KEGG_COMPOUND_ACCESSION>
C16527

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01030178

> <WIKIPEDIA_ACCESSION>
Adrenic acid

> <PUBMED_CITATION>
11971947; 1532827; 17291553; 2538146; 3021726

$$$$