Structure #1
Mrv0541 02241206382D
48 47 0 0 0 0 999 V2000
-14.0467 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9598 8.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3322 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9598 7.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6177 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2453 7.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9033 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2453 6.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1888 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5309 6.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4743 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5309 5.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7599 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8164 4.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0454 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8164 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3309 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1019 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6164 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3874 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6730 3.5724 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
5.9585 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2440 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7586 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5296 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0441 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8151 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3296 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1006 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6151 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3862 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4717 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2427 4.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2427 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9007 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6717 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9007 2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6717 4.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7822 6.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1322 6.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 6.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1862 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 5.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 6.0474 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
17 15 1 4 0 0 0
18 16 1 4 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
33 38 1 0 0 0 0
34 39 1 0 0 0 0
35 37 1 0 0 0 0
35 45 1 0 0 0 0
36 37 1 0 0 0 0
36 46 1 0 0 0 0
37 47 1 0 0 0 0
38 40 2 0 0 0 0
38 45 1 0 0 0 0
39 41 2 0 0 0 0
39 47 1 0 0 0 0
42 48 1 0 0 0 0
43 48 1 0 0 0 0
44 48 2 0 0 0 0
46 48 1 0 0 0 0
M END
> <DATABASE_ID>
FDB003140
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)
> <INCHI_KEY>
MHUWZNTUIIFHAS-UHFFFAOYSA-N
> <FORMULA>
C39H73O8P
> <MOLECULAR_WEIGHT>
700.9659
> <EXACT_MASS>
700.504305824
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
86.65951693628155
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[2,3-bis(octadec-9-enoyloxy)propoxy]phosphonic acid
> <ALOGPS_LOGP>
9.13
> <JCHEM_LOGP>
12.93395909733333
> <ALOGPS_LOGS>
-7.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.343234649149876
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586427
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159310865215
> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000003
> <JCHEM_REFRACTIVITY>
199.2090000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.69e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis(octadec-9-enoyloxy)propoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB003140
> <GENERIC_NAME>
9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester
$$$$