Mrv0541 02241222292D
116115 0 0 0 0 999 V2000
47.9408 -14.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.9410 -13.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.6555 -12.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.6556 -11.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49.3703 -11.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.0847 -11.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49.3705 -10.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.0851 -10.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.0851 -9.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.7994 -9.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.5138 -9.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.7997 -8.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.5140 -7.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.5138 -6.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52.2284 -6.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52.9429 -6.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52.2284 -5.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52.9429 -5.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52.9430 -4.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53.6575 -4.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54.3720 -4.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53.6573 -3.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54.3720 -2.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.6550 -14.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54.3720 -2.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55.0865 -1.6348 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
55.8011 -2.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56.5155 -1.6348 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
57.2299 -2.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56.5155 -0.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55.0865 -0.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55.3000 -2.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56.7290 -2.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52.9430 -2.8723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
51.5140 -5.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
50.0850 -7.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
48.6561 -10.2971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
45.0829 -14.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.7973 -14.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.5119 -14.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.2261 -14.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.0834 -13.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.2266 -12.7716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
44.3681 -14.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.7967 -15.2456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
42.2251 -14.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.9393 -14.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.6540 -14.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.2254 -13.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.5102 -14.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.3672 -14.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.0815 -14.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.7962 -14.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.3675 -13.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.9388 -15.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
38.6524 -14.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.5092 -14.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2235 -14.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9382 -14.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.5097 -13.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.0810 -15.2421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
35.7945 -14.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3669 -12.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.0811 -13.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.0804 -14.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6523 -13.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2230 -15.2405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
34.3677 -11.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9402 -10.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6543 -10.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6536 -11.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2256 -10.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7961 -12.7651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
32.9410 -9.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5135 -7.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2275 -8.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2269 -9.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5141 -6.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7988 -8.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3692 -10.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
29.3712 -6.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0853 -6.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8002 -6.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6562 -6.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3719 -5.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9424 -7.8125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.5132 -6.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2274 -6.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9423 -6.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7983 -6.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5140 -5.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0846 -7.8095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.6553 -6.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3695 -6.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0843 -6.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9405 -6.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6561 -5.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2266 -7.8068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7973 -6.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5115 -6.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2264 -6.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0824 -6.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7981 -5.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3687 -7.8040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9393 -6.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6534 -6.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3683 -6.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2243 -6.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9400 -5.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5107 -7.8014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0813 -6.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7954 -6.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5102 -6.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3663 -6.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0820 -5.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6526 -7.7986 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
90 95 1 0 0 0 0
93 94 2 0 0 0 0
94 95 1 0 0 0 0
93 96 1 0 0 0 0
93 97 1 0 0 0 0
88 98 1 4 0 0 0
96101 1 0 0 0 0
99100 2 0 0 0 0
100101 1 0 0 0 0
99102 1 0 0 0 0
99103 1 0 0 0 0
94104 1 4 0 0 0
102107 1 0 0 0 0
105106 2 0 0 0 0
106107 1 0 0 0 0
105108 1 0 0 0 0
105109 1 0 0 0 0
100110 1 4 0 0 0
108113 1 0 0 0 0
111112 2 0 0 0 0
112113 1 0 0 0 0
111114 1 0 0 0 0
111115 1 0 0 0 0
106116 1 4 0 0 0
M END
> <DATABASE_ID>
YMDB00644
> <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])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/C90H148O7P2/c1-73(2)37-20-38-74(3)39-21-40-75(4)41-22-42-76(5)43-23-44-77(6)45-24-46-78(7)47-25-48-79(8)49-26-50-80(9)51-27-52-81(10)53-28-54-82(11)55-29-56-83(12)57-30-58-84(13)59-31-60-85(14)61-32-62-86(15)63-33-64-87(16)65-34-66-88(17)67-35-68-89(18)69-36-70-90(19)71-72-96-99(94,95)97-98(91,92)93/h37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71H,20-36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72H2,1-19H3,(H,94,95)(H2,91,92,93)
> <INCHI_KEY>
WNICBRGZOCTJGZ-UHFFFAOYSA-N
> <FORMULA>
C90H148O7P2
> <MOLECULAR_WEIGHT>
1404.0814
> <EXACT_MASS>
1403.070030114
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
182.12945128546872
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
({hydroxy[(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71-octadecamethyldoheptaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70-octadecaen-1-yl)oxy]phosphoryl}oxy)phosphonic acid
> <ALOGPS_LOGP>
9.90
> <JCHEM_LOGP>
28.512447185666666
> <ALOGPS_LOGS>
-6.42
> <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>
453.76949999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
56
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.29e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
octadecaprenyl diphosphate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00644
> <GENERIC_NAME>
octadecaprenyl diphosphate
> <SYNONYMS>
(E)-heptaprenyl diphosphate; all-trans-Heptaprenyl diphosphate
$$$$