Mrv0541 02231220552D
76 82 0 0 0 0 999 V2000
6.0503 -2.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7622 -3.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0554 -2.1151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6267 -2.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4689 -2.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7520 -4.1590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3436 -1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7673 -1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0503 -1.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6319 -2.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1756 -3.3607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4740 -2.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4537 -4.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0403 -4.5606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3436 -0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1654 -4.1692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8823 -2.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1654 -2.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6319 -0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0605 -0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8619 -4.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5788 -3.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9150 -0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5738 -4.1844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1981 -0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2755 -4.6013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4914 -0.8797 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1981 0.3559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7744 -0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0525 -0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3304 -0.4677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3813 -0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0982 -0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3813 -1.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8202 -0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5371 -0.4677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2540 -0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9760 -0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2540 -1.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6929 -0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9760 0.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4148 -0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7081 -1.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7132 -0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1267 -0.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9960 -0.8999 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-6.9960 0.7931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0062 -1.8813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8248 -0.8847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9960 2.5473 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-5.6742 2.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9910 3.3862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8248 2.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5353 3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7624 2.8573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4980 2.0642 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0862 3.3455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6490 2.0642 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9200 1.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3998 2.8472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1608 1.3982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7997 1.4796 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.0592 4.2861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6181 1.4593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8098 0.6407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5082 4.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0541 5.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5082 5.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2352 3.8641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7761 5.5471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2352 5.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9521 4.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9521 5.1251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2352 6.3707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1604 -4.9878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 6 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 1 0 0 0
7 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 6 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
19 23 1 0 0 0 0
21 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 1 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
38 40 1 0 0 0 0
38 41 1 0 0 0 0
40 42 1 0 0 0 0
40 43 1 0 0 0 0
40 44 1 0 0 0 0
42 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
46 49 2 0 0 0 0
47 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
50 53 2 0 0 0 0
51 54 1 0 0 0 0
55 54 1 1 0 0 0
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55 57 1 0 0 0 0
56 58 1 0 0 0 0
56 59 1 6 0 0 0
57 60 1 0 0 0 0
58 61 1 6 0 0 0
59 62 1 0 0 0 0
60 63 1 1 0 0 0
62 64 1 0 0 0 0
62 65 1 0 0 0 0
62 66 2 0 0 0 0
63 67 1 0 0 0 0
63 68 1 0 0 0 0
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7 10 1 0 0 0 0
8 12 1 0 0 0 0
13 16 1 0 0 0 0
22 24 1 0 0 0 0
58 60 1 0 0 0 0
69 71 1 0 0 0 0
73 74 1 0 0 0 0
16 76 1 6 0 0 0
M END
> <DATABASE_ID>
FDB024144
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1[C@H](O)C2)C(C)CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24?,25-,26+,27?,28?,29?,30+,31+,34?,36+,37+,38?,42+,44-,45+/m0/s1
> <INCHI_KEY>
IIWDDMINEZBCTG-ILLDALFMSA-N
> <FORMULA>
C45H74N7O19P3S
> <MOLECULAR_WEIGHT>
1142.091
> <EXACT_MASS>
1141.397303447
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
112.76265425807965
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-({4-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
1.22
> <JCHEM_LOGP>
-3.038559631966352
> <ALOGPS_LOGS>
-3.05
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8334045176178444
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065
> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826
> <JCHEM_POLAR_SURFACE_AREA>
404.0899999999999
> <JCHEM_REFRACTIVITY>
268.8381000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.01e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-({4-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB024144
> <GENERIC_NAME>
Chenodeoxyglycocholoyl-CoA
$$$$