PG(17:0cycw7/17:0cycw7)
Mrv1652308101905212D
53 54 0 0 1 0 999 V2000
14.0374 -24.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3624 -24.5493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6871 -24.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7126 -24.5493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0120 -24.5493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8354 -25.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3878 -24.1595 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
14.9979 -23.4844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7775 -24.8347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0628 -23.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7379 -24.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4131 -23.7697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.0883 -24.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9501 -25.3586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7261 -23.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9894 -23.0847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8011 -23.0847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2975 -24.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2975 -23.3654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5834 -24.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8693 -24.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1551 -24.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4410 -24.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7268 -24.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0127 -24.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2985 -24.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5844 -24.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8703 -24.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1561 -24.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4420 -24.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7279 -24.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0137 -24.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2996 -24.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5854 -24.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1287 -24.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1210 -25.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1210 -26.5128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4069 -25.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6928 -25.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9786 -25.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2645 -25.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5504 -25.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8362 -25.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1221 -25.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4079 -25.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6938 -25.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9796 -25.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2655 -25.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5514 -25.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8373 -25.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1231 -25.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4090 -25.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6948 -25.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 6 1 0 0 0 0
2 14 1 1 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
5 18 1 0 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
12 16 1 6 0 0 0
12 17 1 0 0 0 0
13 12 1 0 0 0 0
13 15 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 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
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 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 1 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
36 6 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB006507
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC1CC1CCCCCC)OC(=O)CCCCCCCC1CC1CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C40H75O10P/c1-3-5-7-15-21-33-27-35(33)23-17-11-9-13-19-25-39(43)47-31-38(32-49-51(45,46)48-30-37(42)29-41)50-40(44)26-20-14-10-12-18-24-36-28-34(36)22-16-8-6-4-2/h33-38,41-42H,3-32H2,1-2H3,(H,45,46)/t33?,34?,35?,36?,37-,38+/m0/s1
> <INCHI_KEY>
OBXHKDVMOWISFV-GWHWHECRSA-N
> <FORMULA>
C40H75O10P
> <MOLECULAR_WEIGHT>
747.004
> <EXACT_MASS>
746.509785613
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
126
> <JCHEM_AVERAGE_POLARIZABILITY>
88.63342257541282
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2,3-bis({[8-(2-hexylcyclopropyl)octanoyl]oxy})propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid
> <ALOGPS_LOGP>
7.51
> <JCHEM_LOGP>
10.268538769333333
> <ALOGPS_LOGS>
-6.79
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <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>
200.69690000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.21e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis({[8-(2-hexylcyclopropyl)octanoyl]oxy})propoxy((2S)-2,3-dihydroxypropoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24390
> <GENERIC_NAME>
PG(17:0cycw7c/17:0cycw7c)
$$$$