Mrv1533007131517152D
23 22 0 0 1 0 999 V2000
-9.3770 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6625 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9480 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2336 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5191 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8046 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0901 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3757 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6612 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9467 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2323 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5178 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8033 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0888 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6256 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7690 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0546 5.4138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3401 5.0013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0546 6.2388 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
3.4835 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3401 4.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0546 4.5888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3401 5.8263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
17 16 1 0 0 0 0
18 15 1 0 0 0 0
18 17 1 0 0 0 0
17 19 1 1 0 0 0
20 16 1 0 0 0 0
18 21 1 1 0 0 0
17 22 1 1 0 0 0
18 23 1 1 0 0 0
M CHG 1 19 1
M END
> <DATABASE_ID>
FDB030974
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]([NH3+])(CO)[C@]([H])(O)CCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18-/m1/s1
> <INCHI_KEY>
OTKJDMGTUTTYMP-QZTJIDSGSA-O
> <FORMULA>
C18H40NO2
> <MOLECULAR_WEIGHT>
302.522
> <EXACT_MASS>
302.305355952
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
61
> <JCHEM_AVERAGE_POLARIZABILITY>
40.65351388285218
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R,3R)-1,3-dihydroxyoctadecan-2-aminium
> <ALOGPS_LOGP>
2.50
> <JCHEM_LOGP>
4.772594245333334
> <ALOGPS_LOGS>
-6.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
15.262227395125855
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.419876288941946
> <JCHEM_PKA_STRONGEST_BASIC>
9.287692505029561
> <JCHEM_POLAR_SURFACE_AREA>
68.10000000000001
> <JCHEM_REFRACTIVITY>
102.22219999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.00e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-1,3-dihydroxyoctadecan-2-aminium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030974
> <GENERIC_NAME>
L-threo-sphinganine
$$$$