Mrv0541 02231219092D
64 63 0 0 0 0 999 V2000
26.9267 -8.8792 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
27.7586 -8.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9267 -8.0508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9336 -9.7077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.5871 -8.8792 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
28.5871 -8.0508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.4121 -8.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.5871 -9.7077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.0500 -8.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0830 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3685 -8.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7975 -8.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5119 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7975 -7.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6541 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2251 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5107 -8.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9396 -8.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9396 -7.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2038 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6328 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3472 -8.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9183 -8.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9183 -7.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0617 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4906 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2051 -8.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7762 -8.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7762 -7.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9196 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3485 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0630 -8.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6341 -8.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6341 -7.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7775 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2064 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9209 -8.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4919 -8.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4919 -7.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6354 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0643 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7788 -8.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3498 -8.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3498 -7.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4932 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9222 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6367 -8.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2077 -8.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2077 -7.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3511 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7801 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4945 -8.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0656 -8.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0656 -7.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2090 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6379 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3524 -8.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9235 -8.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9235 -7.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0669 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4958 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2103 -8.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7814 -8.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7814 -7.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33 30 1 0 0 0 0
16 18 2 0 0 0 0
33 34 1 0 0 0 0
18 15 1 0 0 0 0
32 35 1 0 0 0 0
9 1 1 0 0 0 0
18 19 1 0 0 0 0
36 37 1 0 0 0 0
1 2 1 0 0 0 0
36 38 2 0 0 0 0
38 35 1 0 0 0 0
17 20 1 0 0 0 0
38 39 1 0 0 0 0
10 11 1 0 0 0 0
37 40 1 0 0 0 0
1 3 1 0 0 0 0
21 22 1 0 0 0 0
41 42 1 0 0 0 0
10 12 2 0 0 0 0
41 43 2 0 0 0 0
43 40 1 0 0 0 0
21 23 2 0 0 0 0
43 44 1 0 0 0 0
23 20 1 0 0 0 0
42 45 1 0 0 0 0
1 4 2 0 0 0 0
23 24 1 0 0 0 0
46 47 1 0 0 0 0
12 13 1 0 0 0 0
46 48 2 0 0 0 0
48 45 1 0 0 0 0
22 25 1 0 0 0 0
48 49 1 0 0 0 0
2 5 1 0 0 0 0
47 50 1 0 0 0 0
12 14 1 0 0 0 0
26 27 1 0 0 0 0
51 52 1 0 0 0 0
5 6 1 0 0 0 0
51 53 2 0 0 0 0
53 50 1 0 0 0 0
26 28 2 0 0 0 0
53 54 1 0 0 0 0
28 25 1 0 0 0 0
52 55 1 0 0 0 0
11 15 1 0 0 0 0
28 29 1 0 0 0 0
56 57 1 0 0 0 0
5 7 1 0 0 0 0
56 58 2 0 0 0 0
58 55 1 0 0 0 0
27 30 1 0 0 0 0
58 59 1 0 0 0 0
5 8 2 0 0 0 0
57 60 1 0 0 0 0
16 17 1 0 0 0 0
31 32 1 0 0 0 0
61 62 1 0 0 0 0
61 63 2 0 0 0 0
63 60 1 0 0 0 0
31 33 2 0 0 0 0
63 64 1 0 0 0 0
62 9 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00637
> <DATABASE_NAME>
YMDB
> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+
> <INCHI_KEY>
NTXGVHCCXVHYCL-RDQGWRCRSA-N
> <FORMULA>
C55H92O7P2
> <MOLECULAR_WEIGHT>
927.2623
> <EXACT_MASS>
926.631828322
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
114.76665829676878
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[hydroxy({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy})phosphoryl]oxy}phosphonic acid
> <ALOGPS_LOGP>
9.29
> <JCHEM_LOGP>
16.894447260666666
> <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>
287.15130000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.67e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
undecaprenyl pyrophosphate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00637
> <GENERIC_NAME>
undecaprenyl diphosphate
> <SYNONYMS>
bactoprenyl pyrophosphate; di-trans-poly-cis-undecaprenyl diphosphate; di-trans,octa-cis-undecaprenyl diphosphate; Undecaprenyl diphosphic acid; Undecaprenyl pyrophosphate; undecaprenyl pyrophosphate (ambiguous); UNDECAPRENYL-DIPHOSPHATE; undecaprenyl-PP; undecaprenyl-PP (ambiguous); UndPP; UPP
$$$$