Lyso-PI(16:1(9Z)/0:0)
Mrv1652307071619212D
38 38 0 0 1 0 999 V2000
15.9228 -4.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6373 -3.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3517 -4.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0662 -3.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7807 -4.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5547 -4.2262 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.2096 -4.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5572 -3.4012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5547 -5.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8453 -2.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1308 -2.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1308 -3.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8453 -4.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5597 -3.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5597 -2.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4163 -2.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8453 -1.7131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2742 -2.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2742 -4.1881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8453 -5.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3517 -5.0768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2083 -3.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2083 -3.0679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4942 -4.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7801 -3.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0660 -4.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3519 -3.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6378 -4.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9236 -3.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2095 -4.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4954 -3.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6704 -3.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9563 -4.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2421 -3.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5280 -4.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8139 -3.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0998 -4.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3856 -3.8393 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
3 21 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
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 12 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
22 1 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0045150
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCC\C=C/CCCCCCCC(=O)OCC(O)COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C25H47O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)35-16-18(26)17-36-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h7-8,18,20-26,28-32H,2-6,9-17H2,1H3,(H,33,34)/b8-7-
> <INCHI_KEY>
VPFGUPHJCAHVJV-FPLPWBNLSA-N
> <FORMULA>
C25H47O12P
> <MOLECULAR_WEIGHT>
570.613
> <EXACT_MASS>
570.280513951
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
85
> <JCHEM_AVERAGE_POLARIZABILITY>
61.215533879533645
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{3-[(9Z)-hexadec-9-enoyloxy]-2-hydroxypropoxy}[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphinic acid
> <ALOGPS_LOGP>
2.22
> <JCHEM_LOGP>
1.7110803310000007
> <ALOGPS_LOGS>
-3.27
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.339055972873329
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8335386408406524
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040034470113856
> <JCHEM_POLAR_SURFACE_AREA>
203.44
> <JCHEM_REFRACTIVITY>
138.093
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.05e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(9Z)-hexadec-9-enoyloxy]-2-hydroxypropoxy((2,3,4,5,6-pentahydroxycyclohexyl)oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$