Mrv0541 02241222542D
28 27 0 0 1 0 999 V2000
8.4711 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1855 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3289 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0434 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7579 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4724 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1868 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9013 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6158 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3302 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0447 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7592 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4737 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1881 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9026 5.7158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.9026 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6171 6.1283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.6171 6.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 5.7158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.3315 4.8908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.0460 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7605 5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4749 6.1283 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
24.1894 6.5408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8874 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0624 6.8427 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
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 6 0 0 0
17 19 1 0 0 0 0
19 20 1 1 0 0 0
19 21 1 0 0 0 0
21 22 1 6 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
M END
> <DATABASE_ID>
YMDB01100
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)20(23)18(21)17-27-28(24,25)26/h18-20,22-23H,2-17,21H2,1H3,(H2,24,25,26)/t18-,19+,20-/m0/s1
> <INCHI_KEY>
PNIYMXIOPMSWEU-ZCNNSNEGSA-N
> <FORMULA>
C20H44NO6P
> <MOLECULAR_WEIGHT>
425.5402
> <EXACT_MASS>
425.290624657
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
50.000365074002765
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2S,3S,4R)-2-amino-3,4-dihydroxyicosyl]oxy}phosphonic acid
> <ALOGPS_LOGP>
3.80
> <JCHEM_LOGP>
3.4511032604474785
> <ALOGPS_LOGS>
-4.98
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.540655024704243
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5142211495907771
> <JCHEM_PKA_STRONGEST_BASIC>
9.371028873380947
> <JCHEM_POLAR_SURFACE_AREA>
133.24
> <JCHEM_REFRACTIVITY>
112.3658
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.41e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4R)-2-amino-3,4-dihydroxyicosyl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01100
> <GENERIC_NAME>
{[(2S,3S,4R)-2-amino-3,4-dihydroxyicosyl]oxy}phosphonic acid
$$$$