Mrv0541 02241222292D
86 85 0 0 0 0 999 V2000
29.6097 -32.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6099 -31.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3244 -30.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3245 -29.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0392 -29.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7536 -29.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0394 -28.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7540 -28.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7540 -27.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4683 -27.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1828 -27.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4686 -26.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1829 -25.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1828 -25.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8974 -24.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6119 -25.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8974 -23.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6119 -23.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6120 -22.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3265 -22.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0410 -22.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3263 -21.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0410 -20.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3239 -32.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0410 -20.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.7555 -19.6796 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
37.4701 -20.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.1845 -19.6796 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
38.8990 -20.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.1845 -18.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.7555 -18.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.9690 -20.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.3980 -20.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.6120 -20.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
33.1829 -23.3922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
31.7539 -25.8671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
30.3250 -28.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.7517 -32.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4661 -32.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1807 -32.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8950 -32.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7522 -31.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8955 -30.8167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.0369 -32.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4655 -33.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.8938 -32.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6081 -32.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3228 -32.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8942 -31.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1790 -32.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0359 -32.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7502 -32.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4649 -32.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0362 -31.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6076 -33.2889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3211 -32.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1778 -32.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8922 -32.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6069 -32.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1783 -31.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7497 -33.2872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4631 -32.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3199 -32.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0342 -32.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7490 -32.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3204 -31.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8917 -33.2856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6052 -32.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4620 -32.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1764 -32.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8911 -32.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4625 -31.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0342 -33.2837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7474 -32.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6041 -32.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3185 -32.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0332 -32.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8894 -32.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6046 -31.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1759 -33.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7462 -32.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4605 -32.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1752 -32.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0314 -32.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7467 -31.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3180 -33.2801 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
M END
> <DATABASE_ID>
YMDB00639
> <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])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)
> <INCHI_KEY>
DZNALTJEOIIEJL-UHFFFAOYSA-N
> <FORMULA>
C65H108O7P2
> <MOLECULAR_WEIGHT>
1063.4963
> <EXACT_MASS>
1062.757028834
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
133.87172238982933
> <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-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-yl)oxy]phosphoryl}oxy)phosphonic acid
> <ALOGPS_LOGP>
9.77
> <JCHEM_LOGP>
20.213875810666664
> <ALOGPS_LOGS>
-6.40
> <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>
334.7565
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.25e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tridecaprenyl diphosphate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00639
> <GENERIC_NAME>
tridecaprenyl diphosphate
> <SYNONYMS>
all-trans-Tridecaprenyl diphosphoric acid; all-trans-Tridecaprenyl pyrophosphate; all-trans-Tridecaprenyl pyrophosphoric acid; Tridecaprenyl diphosphate; Tridecaprenyl diphosphoric acid
$$$$