Mrv0541 02251203072D
73 76 0 0 1 0 999 V2000
-23.7957 8.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.6631 8.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.8917 7.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.7591 6.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.9876 6.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.8551 5.8543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-21.1184 5.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.3850 5.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.6911 5.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.9577 5.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.2638 5.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.5304 5.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8365 5.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.1031 5.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4093 5.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4489 4.3842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.6758 5.5859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-13.9820 5.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2485 5.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5547 5.0709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.8212 5.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7816 6.2726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1274 5.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3939 5.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7001 4.9335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9666 5.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9270 6.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2728 4.8648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3125 4.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5393 5.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1616 4.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9170 5.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8059 5.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1120 5.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3786 5.5516 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-5.0009 4.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7563 6.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6451 5.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9513 5.4829 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.3976 4.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5049 6.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2575 5.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5240 5.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8302 4.9679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0612 5.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5393 4.6279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9857 3.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6867 3.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7835 4.1442 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4224 3.6222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1938 3.9146 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.9015 4.6861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4862 3.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9653 4.2069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2844 4.6746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8063 4.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5752 4.3346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5285 5.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7307 5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5138 6.1644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0946 6.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8924 6.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1094 5.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9072 5.5341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-21.2440 4.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.0583 4.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.4360 5.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-21.7738 5.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0825 3.9090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8988 3.3892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 4 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
6 5 1 6 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 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 2 0 0 0 0
15 17 1 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
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
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35 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
39 42 1 0 0 0 0
42 43 1 0 0 0 0
44 43 1 1 0 0 0
44 45 1 0 0 0 0
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46 47 1 0 0 0 0
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51 53 1 0 0 0 0
51 54 2 0 0 0 0
46 55 1 1 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
55 59 1 0 0 0 0
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58 63 1 0 0 0 0
63 64 1 0 0 0 0
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65 66 1 0 0 0 0
66 67 1 0 0 0 0
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67 68 2 0 0 0 0
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28 70 1 6 0 0 0
44 71 1 6 0 0 0
46 72 1 6 0 0 0
49 73 1 6 0 0 0
M END
> <DATABASE_ID>
FDB027897
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCCCCC1CCC(=O)[C@@]1([H])CC=CCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@]([H])(C(O)[C@@]1([H])OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1S/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t25?,26-,28+,32?,33-,34-,38+/m0/s1
> <INCHI_KEY>
JZIQDJLBFKTBAK-XKKFOYRFSA-N
> <FORMULA>
C39H64N7O18P3S
> <MOLECULAR_WEIGHT>
1043.948
> <EXACT_MASS>
1043.324138505
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
101.59760719097687
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-({8-[(2S)-3-oxo-2-(pent-2-en-1-yl)cyclopentyl]octanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
1.99
> <JCHEM_LOGP>
-1.6701422879663566
> <ALOGPS_LOGS>
-2.85
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.833404517617852
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065
> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826
> <JCHEM_POLAR_SURFACE_AREA>
380.69999999999993
> <JCHEM_REFRACTIVITY>
245.72680000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.47e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-({8-[(2S)-3-oxo-2-(pent-2-en-1-yl)cyclopentyl]octanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027897
> <GENERIC_NAME>
OPC8-CoA
$$$$