301119
  -OEChem-04162409532D

 67 66  0     1  0  0  0  0  0999 V2000
    5.1350    1.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.0955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7295    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.2295    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    0.2295    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.0395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.0805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -1.0351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -0.2380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    1.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    1.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -0.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -0.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307   -0.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278   -0.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938    1.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967    1.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490    1.0955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790    1.6324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9948   -0.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919   -0.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258    1.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288    1.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6579    1.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8608    1.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.0395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7269   -0.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5239   -0.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.0805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3899    1.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5929    1.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -2.0395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5474   -0.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3944   -0.0805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1674    0.7664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 57  1  0  0  0  0
  2 10  1  0  0  0  0
  2 60  1  0  0  0  0
  3 12  1  0  0  0  0
  3 63  1  0  0  0  0
  4 19  1  0  0  0  0
  4 64  1  0  0  0  0
  5 19  2  0  0  0  0
  6 25  2  0  0  0  0
  7  9  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 11 20  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 24  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 25  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 24  2  3  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 25  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 26  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 26 27  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
301119

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
468

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADJyhgAICCABAAgCIAKDSCAAAAAAgAAAICAGAAAgDEBYAgQAAQAAH8AAJAAPayICMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-icos-6-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-6-eicosenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-2-(hydroxymethyl)-3,4-bis(oxidanyl)-14-oxidanylidene-icos-6-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3,4-dihydroxy-14-keto-2-methylol-eicos-6-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
ZZIKIHCNFWXKDY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
401.27773796

> <PUBCHEM_MOLECULAR_FORMULA>
C21H39NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
401.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(=O)CCCCCCC=CCC(C(C(CO)(C(=O)O)N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(=O)CCCCCCC=CCC(C(C(CO)(C(=O)O)N)O)O

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.27773796

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  3
10  2  3
20  24  1
9  7  3

$$$$