Mrv0541 02241201112D
55 54 0 0 1 0 999 V2000
22.3501 -9.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6751 -10.0681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.9999 -9.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0253 -10.0681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3248 -10.0681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1482 -10.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7004 -9.6784 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.3106 -9.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.0902 -10.3535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.3755 -9.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0506 -9.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7257 -9.2886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.4009 -9.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2628 -10.8774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27.0387 -9.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.3020 -8.6036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.1137 -8.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4642 -9.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1787 -10.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8931 -9.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6076 -10.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3221 -9.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0366 -10.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7511 -9.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4656 -10.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1800 -9.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8945 -9.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6090 -10.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3234 -9.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0380 -10.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7524 -9.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4669 -10.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1814 -9.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8958 -10.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6103 -9.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6103 -8.8306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2877 -11.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0021 -10.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7166 -11.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4311 -10.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1455 -11.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8601 -10.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5745 -11.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2890 -11.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0035 -10.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7179 -11.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4324 -10.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1469 -11.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8614 -10.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5759 -11.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2904 -10.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0048 -11.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7193 -10.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4338 -11.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4338 -12.0852 0.0000 O 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 1 1 0 0 0 0
5 3 1 0 0 0 0
2 6 1 6 0 0 0
7 4 1 0 0 0 0
8 7 2 0 0 0 0
9 7 1 0 0 0 0
10 7 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
2 14 1 1 0 0 0
13 15 1 0 0 0 0
12 16 1 6 0 0 0
12 17 1 1 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 2 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 1 0 0 0 0
32 31 1 0 0 0 0
33 32 1 0 0 0 0
34 33 1 0 0 0 0
35 34 1 0 0 0 0
36 35 2 0 0 0 0
5 35 1 0 0 0 0
38 37 1 0 0 0 0
39 38 1 0 0 0 0
40 39 1 0 0 0 0
41 40 1 0 0 0 0
42 41 1 0 0 0 0
43 42 1 0 0 0 0
44 43 2 0 0 0 0
45 44 1 0 0 0 0
46 45 1 0 0 0 0
47 46 1 0 0 0 0
48 47 1 0 0 0 0
49 48 1 0 0 0 0
50 49 1 0 0 0 0
51 50 1 0 0 0 0
52 51 1 0 0 0 0
53 52 1 0 0 0 0
54 53 1 0 0 0 0
55 54 2 0 0 0 0
6 54 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB006392
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,39-40,43-44H,3-13,15,18,20-38H2,1-2H3,(H,47,48)/b16-14-,19-17-/t39-,40+/m0/s1
> <INCHI_KEY>
NTMBJQYQYMPGRM-MYVKIHSOSA-N
> <FORMULA>
C42H79O10P
> <MOLECULAR_WEIGHT>
775.0444
> <EXACT_MASS>
774.54108526
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
91.99739674889324
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.47
> <JCHEM_LOGP>
11.991482866
> <ALOGPS_LOGS>
-6.96
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.641245576372423
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633
> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002
> <JCHEM_REFRACTIVITY>
215.94610000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.44e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24275
> <GENERIC_NAME>
PG(18:1(11Z)/18:1(9Z))
$$$$