Mrv0541 02271200292D
23 22 0 0 1 0 999 V2000
6.1756 -4.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8901 -4.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6046 -4.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3191 -4.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1756 -5.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8901 -5.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6046 -5.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3191 -5.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0335 -5.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7480 -5.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4625 -5.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1770 -5.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8915 -5.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6059 -5.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3204 -5.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0349 -5.8290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7494 -5.4165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0349 -6.6540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4638 -5.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7494 -4.5915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4639 -4.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0349 -4.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1783 -5.4166 0.0000 O 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 1 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 2 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
16 18 1 6 0 0 0
19 17 1 0 0 0 0
17 20 1 1 0 0 0
21 20 1 0 0 0 0
22 20 1 0 0 0 0
23 19 1 0 0 0 0
M END
> <DATABASE_ID>
FDB029615
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1
> <INCHI_KEY>
YRXOQXUDKDCXME-YIVRLKKSSA-N
> <FORMULA>
C20H41NO2
> <MOLECULAR_WEIGHT>
327.545
> <EXACT_MASS>
327.313729561
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
43.619629102598935
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,3R,4E)-2-(dimethylamino)octadec-4-ene-1,3-diol
> <ALOGPS_LOGP>
5.33
> <JCHEM_LOGP>
5.382208379666666
> <ALOGPS_LOGS>
-5.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
15.17615004683628
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.102716919598699
> <JCHEM_PKA_STRONGEST_BASIC>
8.908557139625296
> <JCHEM_POLAR_SURFACE_AREA>
43.7
> <JCHEM_REFRACTIVITY>
101.96129999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.73e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N,N-dimethylsphingosine
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029615
> <GENERIC_NAME>
N,N-Dimethylsphingosine
$$$$