PGP(23:1(9Z)/25:1(11Z))
Mrv1652306231617022D
71 70 0 0 1 0 999 V2000
2.7849 0.9634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3818 0.3607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0918 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8020 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9713 -0.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7923 -0.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6715 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9613 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7968 0.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5071 -0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2174 0.3437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9275 -0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0493 0.6480 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.3125 0.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0493 1.3957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8810 0.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6378 0.3434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4300 0.5557 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.4300 1.3758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2222 0.3434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0199 -0.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5121 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5121 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2262 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9403 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6544 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3686 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0827 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7968 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5109 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2250 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0500 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7641 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4782 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1923 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9065 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6206 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3347 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0489 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.7630 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.4771 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.1912 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.9053 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.6194 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.3335 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5361 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5361 -1.5405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2502 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9643 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6785 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3926 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1067 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8208 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5349 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2490 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9631 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6772 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5022 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2164 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9305 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6446 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3587 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0728 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7869 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5010 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2151 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9293 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.6434 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.3575 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.0716 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.7858 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 5 1 1 0 0 0
3 4 1 0 0 0 0
4 22 1 0 0 0 0
7 2 1 0 0 0 0
8 7 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
11 16 1 0 0 0 0
11 1 1 6 0 0 0
12 11 1 0 0 0 0
12 17 1 0 0 0 0
13 9 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
13 8 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 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
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
46 6 1 0 0 0 0
46 47 2 0 0 0 0
46 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
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB14685
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C54H104O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-54(57)67-52(50-66-69(61,62)65-48-51(55)47-64-68(58,59)60)49-63-53(56)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h26,28-29,31,51-52,55H,3-25,27,30,32-50H2,1-2H3,(H,61,62)(H2,58,59,60)/b28-26-,31-29-/t51-,52+/m0/s1
> <INCHI_KEY>
XNROHJJJRDBNKU-IOUDBUSZSA-N
> <FORMULA>
C54H104O13P2
> <MOLECULAR_WEIGHT>
1023.361
> <EXACT_MASS>
1022.695217405
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
173
> <JCHEM_AVERAGE_POLARIZABILITY>
123.91389136250675
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(11Z)-pentacos-11-enoyloxy]-3-[(9Z)-tricos-9-enoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid
> <ALOGPS_LOGP>
9.19
> <JCHEM_LOGP>
17.202740814666665
> <ALOGPS_LOGS>
-6.84
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.0402061436989327
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.354879296415124
> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644
> <JCHEM_POLAR_SURFACE_AREA>
195.34999999999997
> <JCHEM_REFRACTIVITY>
282.031
> <JCHEM_ROTATABLE_BOND_COUNT>
56
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.47e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(11Z)-pentacos-11-enoyloxy]-3-[(9Z)-tricos-9-enoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB14685
> <GENERIC_NAME>
PGP(23:1(9Z)/25:1(11Z))
$$$$