Mrv0541 08141218052D
34 33 0 0 0 0 999 V2000
4.1343 8.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0060 8.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6476 7.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5193 6.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1609 6.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0326 5.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6742 4.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5459 4.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9574 3.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5991 3.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3690 3.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0106 3.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7805 3.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4222 2.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1921 3.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8337 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1215 1.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4799 1.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1435 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6568 2.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0152 2.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6036 2.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8915 1.5720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9134 3.8687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7320 3.7946 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
15.5497 1.3749 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
16.5870 2.6581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7100 1.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4267 2.5351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2453 2.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0684 2.0165 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.4441 5.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7759 3.7946 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 2 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
16 15 1 0 0 0 0
17 16 1 0 0 0 0
19 18 1 0 0 0 0
22 20 1 0 0 0 0
22 21 1 0 0 0 0
23 17 1 0 0 0 0
24 18 1 0 0 0 0
25 20 1 0 0 0 0
26 23 2 0 0 0 0
29 19 1 0 0 0 0
30 21 1 0 0 0 0
31 22 1 0 0 0 0
31 23 1 0 0 0 0
32 27 1 0 0 0 0
32 28 2 0 0 0 0
32 29 1 0 0 0 0
32 30 1 0 0 0 0
33 7 1 0 0 0 0
34 8 1 0 0 0 0
M CHG 2 26 1 27 -1
M RAD 2 24 3 26 2
M END
> <DATABASE_ID>
MMDBc0031562
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=[O+])OC(CO)COP([O-])(=O)OCC[N]
> <INCHI_IDENTIFIER>
InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h7-8,22,25H,2-6,9-21H2,1H3,(H,27,28)/q+1/p-1/b8-7+
> <INCHI_KEY>
QLFHRWIZXUHUNT-BQYQJAHWSA-M
> <FORMULA>
C23H43NO7P
> <MOLECULAR_WEIGHT>
476.5638
> <EXACT_MASS>
476.277714247
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
54.78488270944826
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{2-[(3-hydroxy-2-{[(11E)-1-(λ³-oxidanyliumylidene)octadec-11-en-1-yl]oxy}propyl phosphonato)oxy]ethyl}azanylidene
> <ALOGPS_LOGP>
5.43
> <JCHEM_LOGP>
4.182069338187556
> <ALOGPS_LOGS>
-5.10
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.283887912587161
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8744572379820568
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1129600199213128
> <JCHEM_POLAR_SURFACE_AREA>
105.12000000000002
> <JCHEM_REFRACTIVITY>
125.08729999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.27e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{2-[(3-hydroxy-2-{[(11E)-1-(λ³-oxidanyliumylidene)octadec-11-en-1-yl]oxy}propyl phosphonato)oxy]ethyl}azanylidene
> <JCHEM_VEBER_RULE>
0
$$$$