Mrv0541 02241222292D
92 91 0 0 0 0 999 V2000
22.1599 -40.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1601 -39.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8746 -38.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8747 -38.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5894 -37.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3038 -38.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5896 -36.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3042 -36.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3042 -35.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0185 -35.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7330 -35.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0188 -34.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7331 -33.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7330 -33.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4476 -32.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1621 -33.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4476 -31.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1621 -31.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1622 -30.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8767 -30.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5912 -30.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8765 -29.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5912 -28.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8741 -40.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5912 -28.1617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.3057 -27.7491 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
30.0203 -28.1617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.7347 -27.7491 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
31.4492 -28.1617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.7347 -26.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.3057 -26.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.5192 -28.5461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.9482 -28.5461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.1622 -28.9866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.7331 -31.4617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.3041 -33.9366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.8752 -36.4116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3019 -40.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0163 -40.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7309 -40.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4452 -40.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3024 -39.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4457 -38.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5871 -40.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0157 -41.3602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4440 -40.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1583 -40.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8730 -40.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4444 -39.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7292 -40.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5861 -40.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3004 -40.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0151 -40.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5864 -39.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1578 -41.3584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8713 -40.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7280 -40.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4424 -40.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1571 -40.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7285 -39.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2999 -41.3567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0133 -40.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8701 -40.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5844 -40.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2992 -40.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8706 -39.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4419 -41.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1554 -40.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0122 -40.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7266 -40.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4413 -40.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0127 -39.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5844 -41.3532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2976 -40.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1543 -40.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8687 -40.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5834 -40.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4396 -40.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1548 -39.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7261 -41.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7036 -40.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0107 -40.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7254 -40.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4184 -40.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7031 -39.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8682 -41.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5616 -40.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8473 -40.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1326 -40.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2764 -40.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5611 -39.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0102 -41.3479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
7 8 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
22 23 1 0 0 0 0
1 41 1 0 0 0 0
1 24 1 0 0 0 0
23 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
28 30 2 0 0 0 0
26 31 2 0 0 0 0
26 32 1 0 0 0 0
28 33 1 0 0 0 0
22 34 1 4 0 0 0
17 35 1 4 0 0 0
12 36 1 4 0 0 0
7 37 1 4 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
38 44 1 0 0 0 0
38 42 1 0 0 0 0
2 43 1 4 0 0 0
39 45 1 4 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
46 50 1 0 0 0 0
46 49 1 0 0 0 0
44 48 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
51 56 1 0 0 0 0
51 54 1 0 0 0 0
50 53 1 0 0 0 0
47 55 1 4 0 0 0
9 8 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
57 62 1 0 0 0 0
57 60 1 0 0 0 0
56 59 1 0 0 0 0
52 61 1 4 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
63 68 1 0 0 0 0
63 66 1 0 0 0 0
62 65 1 0 0 0 0
58 67 1 4 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
69 74 1 0 0 0 0
69 72 1 0 0 0 0
68 71 1 0 0 0 0
64 73 1 4 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
75 78 1 0 0 0 0
75 79 1 0 0 0 0
74 77 1 0 0 0 0
70 80 1 4 0 0 0
78 83 1 0 0 0 0
81 82 2 0 0 0 0
82 83 1 0 0 0 0
81 84 1 0 0 0 0
81 85 1 0 0 0 0
76 86 1 4 0 0 0
84 89 1 0 0 0 0
87 88 2 0 0 0 0
88 89 1 0 0 0 0
87 90 1 0 0 0 0
87 91 1 0 0 0 0
82 92 1 4 0 0 0
M END
> <DATABASE_ID>
YMDB00640
> <DATABASE_NAME>
YMDB
> <SMILES>
[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C70H116O7P2/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-76-79(74,75)77-78(71,72)73/h29,31,33,35,37,39,41,43,45,47,49,51,53,55H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54,56H2,1-15H3,(H,74,75)(H2,71,72,73)
> <INCHI_KEY>
WHKGBQNORGVQHY-UHFFFAOYSA-N
> <FORMULA>
C70H116O7P2
> <MOLECULAR_WEIGHT>
1131.6134
> <EXACT_MASS>
1130.81962909
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
143.53867114925055
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
({hydroxy[(3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-yl)oxy]phosphoryl}oxy)phosphonic acid
> <ALOGPS_LOGP>
9.91
> <JCHEM_LOGP>
21.873590085666663
> <ALOGPS_LOGS>
-6.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1843406094078315
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186885241006
> <JCHEM_POLAR_SURFACE_AREA>
113.29
> <JCHEM_REFRACTIVITY>
358.5591
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.41e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tetradecaprenyl diphosphate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00640
> <GENERIC_NAME>
tetradecaprenyl diphosphate
> <SYNONYMS>
(E)-heptaprenyl diphosphate; all-trans-Heptaprenyl diphosphate
$$$$