CDK     1030232202

 32 31  0  0  0  0  0  0  0  0999 V2000
   15.7183   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7183   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2894   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4328    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  5  3  1  1  0  0  0 
  4  6  1  1  0  0  0 
  4  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  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 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END
> <ID>
CHEBI:217761

> <NAME>
Neomastoidin A

> <STAR>
2

> <IUPAC_NAME>
[(2S)-2-[(2S)-2-amino-3-methoxypropanoyl]oxy-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

> <FORMULA>
C25H45NO6

> <MASS>
455.636

> <MONOISOTOPIC_MASS>
455.32469

> <CHARGE>
0

> <SMILES>
O=C(O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO)[C@@H](N)COC

> <INCHI>
InChI=1S/C25H45NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)31-20-22(19-27)32-25(29)23(26)21-30-2/h7-8,10-11,22-23,27H,3-6,9,12-21,26H2,1-2H3/b8-7-,11-10-/t22-,23-/m0/s1

> <INCHIKEY>
HSJPSWHAHDWCEF-PJRCMRIWSA-N

$$$$