Mrv0541 02241222292D
98 97 0 0 0 0 999 V2000
23.8818 -35.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8820 -34.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5965 -33.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5966 -32.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3113 -32.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0257 -32.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3115 -31.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0261 -31.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0261 -30.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7404 -30.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4549 -30.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7407 -29.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4550 -28.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4549 -28.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1695 -27.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8840 -28.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1695 -26.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8840 -26.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8841 -25.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5986 -25.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3131 -25.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5984 -24.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3131 -23.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5960 -35.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3131 -23.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.0276 -22.6581 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
31.7422 -23.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.4566 -22.6581 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
33.1711 -23.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.4566 -21.8330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.0276 -21.8330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.2411 -23.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.6701 -23.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.8841 -23.8956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27.4550 -26.3707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.0260 -28.8456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.5971 -31.3206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.0238 -35.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7382 -35.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4528 -35.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1671 -35.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0243 -34.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1676 -33.7952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3090 -35.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7376 -36.2692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1659 -35.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8802 -35.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5949 -35.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1663 -34.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4511 -35.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3080 -35.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0223 -35.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7370 -35.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3083 -34.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8797 -36.2674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5932 -35.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4499 -35.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1643 -35.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8790 -35.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4504 -34.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0218 -36.2657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7352 -35.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5920 -35.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3063 -35.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0211 -35.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5925 -34.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1638 -36.2641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8773 -35.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7341 -35.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4485 -35.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1632 -35.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7346 -34.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3063 -36.2622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0195 -35.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8762 -35.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5906 -35.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3053 -35.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1615 -35.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8767 -34.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4480 -36.2605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0183 -35.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7326 -35.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4473 -35.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3035 -35.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0188 -34.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5901 -36.2586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8397 -35.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1254 -35.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4107 -35.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5545 -35.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8392 -34.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 -36.2569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6977 -35.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9834 -35.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2687 -35.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4125 -35.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6972 -34.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1259 -36.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
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3 4 1 0 0 0 0
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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
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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
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56 59 1 0 0 0 0
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63 68 1 0 0 0 0
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68 71 1 0 0 0 0
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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
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82 83 1 0 0 0 0
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81 85 1 0 0 0 0
76 86 1 4 0 0 0
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88 89 1 0 0 0 0
87 90 1 0 0 0 0
87 91 1 0 0 0 0
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93 96 1 0 0 0 0
93 97 1 0 0 0 0
88 98 1 4 0 0 0
M END
> <DATABASE_ID>
YMDB00641
> <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])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C75H124O7P2/c1-61(2)31-17-32-62(3)33-18-34-63(4)35-19-36-64(5)37-20-38-65(6)39-21-40-66(7)41-22-42-67(8)43-23-44-68(9)45-24-46-69(10)47-25-48-70(11)49-26-50-71(12)51-27-52-72(13)53-28-54-73(14)55-29-56-74(15)57-30-58-75(16)59-60-81-84(79,80)82-83(76,77)78/h31,33,35,37,39,41,43,45,47,49,51,53,55,57,59H,17-30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60H2,1-16H3,(H,79,80)(H2,76,77,78)
> <INCHI_KEY>
LVNQDRCBLMBUSX-UHFFFAOYSA-N
> <FORMULA>
C75H124O7P2
> <MOLECULAR_WEIGHT>
1199.7304
> <EXACT_MASS>
1198.882229346
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
153.15188065811483
> <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-pentadecamethylhexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58-pentadecaen-1-yl)oxy]phosphoryl}oxy)phosphonic acid
> <ALOGPS_LOGP>
9.95
> <JCHEM_LOGP>
23.533304360666662
> <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>
382.3617
> <JCHEM_ROTATABLE_BOND_COUNT>
47
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.73e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pentadecaprenyl diphosphate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00641
> <GENERIC_NAME>
pentadecaprenyl diphosphate
> <SYNONYMS>
(E)-heptaprenyl diphosphate; all-trans-Heptaprenyl diphosphate
$$$$