Mrv1652304282208172D          

 29 28  0  0  1  0            999 V2000
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3335    3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0315    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2065    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 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  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  1  0  0  0
 18 26  1  6  0  0  0
 17 27  1  6  0  0  0
 16 28  1  6  0  0  0
  1 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061515

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H39NO7/c1-2-3-4-9-12-16(24)13-10-7-5-6-8-11-14-17(25)18(26)19(27)21(22,15-23)20(28)29/h11,14,17-19,23,25-27H,2-10,12-13,15,22H2,1H3,(H,28,29)/b14-11+/t17-,18+,19-,21-/m0/s1

> <INCHI_KEY>
UKUPHONHODZPDA-RPQNWQSJSA-N

> <FORMULA>
C21H39NO7

> <MOLECULAR_WEIGHT>
417.543

> <EXACT_MASS>
417.2726526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
47.528722551603416

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6E)-2-amino-3,4,5-trihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-0.42532858958548914

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.836782340056455

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9314879881215257

> <JCHEM_PKA_STRONGEST_BASIC>
8.047015381769956

> <JCHEM_POLAR_SURFACE_AREA>
161.30999999999997

> <JCHEM_REFRACTIVITY>
110.58279999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sphingofungin E

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0061515

> <GENERIC_NAME>
(-)-Sphingofungin E

$$$$