Mrv1652307072022142D
25 24 0 0 1 0 999 V2000
-15.9714 4.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2569 5.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5424 4.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8279 5.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1135 4.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3990 5.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6845 4.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9701 5.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2556 4.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5411 5.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8267 4.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1122 5.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3977 4.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6832 5.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9688 4.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2543 5.3322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2543 6.1572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5398 4.9197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5398 4.0947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8253 5.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1109 4.9197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3964 5.3322 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.8100 6.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6778 4.9176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9849 6.0459 0.0000 O 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 1 0 0 0 0
7 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 1 0 0 0 0
16 15 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
18 19 1 6 0 0 0
18 20 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
20 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022594
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/t17-,18+/m0/s1
> <INCHI_KEY>
YHEDRJPUIRMZMP-ZWKOTPCHSA-N
> <FORMULA>
C18H40NO5P
> <MOLECULAR_WEIGHT>
381.4877
> <EXACT_MASS>
381.264409907
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
65
> <JCHEM_AVERAGE_POLARIZABILITY>
45.31644452987584
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
{[(2S,3R)-2-amino-3-hydroxyoctadecyl]oxy}phosphonic acid
> <ALOGPS_LOGP>
3.80
> <JCHEM_LOGP>
3.6368676849972195
> <ALOGPS_LOGS>
-4.83
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.547963394199049
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5211388030394741
> <JCHEM_PKA_STRONGEST_BASIC>
9.75027100017317
> <JCHEM_POLAR_SURFACE_AREA>
113.01000000000002
> <JCHEM_REFRACTIVITY>
101.80229999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.69e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
dihydrosphingosine 1-phosphate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022594
> <GENERIC_NAME>
Sphinganine 1-phosphate
$$$$