Mrv1533005141521402D
72 78 0 0 0 0 999 V2000
4.8300 -0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8300 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5445 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5445 -3.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2589 -1.8186 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.9734 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6879 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4023 -2.2311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1168 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1168 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8313 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5458 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2602 -2.2311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9747 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9747 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6892 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6892 -3.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4036 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9911 -1.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8161 -2.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1181 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8326 -1.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5470 -1.4061 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
15.9595 -2.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2615 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9760 -1.4061 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.5635 -2.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6905 -1.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4049 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1194 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8731 -1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0446 -0.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8292 -0.4211 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.0842 -1.2058 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
20.5743 0.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6138 -0.1662 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
20.4251 -2.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2456 -2.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0126 -2.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2056 -2.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3482 -3.5643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.9357 -4.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4877 -4.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2328 -5.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7848 -6.2896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.4258 -5.8480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.8738 -5.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1287 -4.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.2414 -4.5563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.1551 -3.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3885 -0.6916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
15.1345 -0.6916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
4.1155 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0293 -3.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2223 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8098 -2.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0028 -2.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4508 -2.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6438 -2.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3889 -1.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4181 -1.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6730 -1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4800 -0.8664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1210 -0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6860 -0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9409 -1.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4930 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7479 -1.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2999 -0.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1069 -1.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3618 -1.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9749 -1.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 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 2 0 0 0 0
9 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 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 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 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
33 34 1 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
31 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
30 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
42 48 1 0 0 0 0
43 49 1 0 0 0 0
49 50 2 0 0 0 0
41 50 1 0 0 0 0
26 51 1 0 0 0 0
23 52 1 0 0 0 0
2 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
60 66 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
53 71 1 0 0 0 0
56 71 1 0 0 0 0
57 68 1 0 0 0 0
M CHG 4 34 -1 36 -1 51 -1 52 -1
M END
> <DATABASE_ID>
FDB030451
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1S/C43H66N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-23,26-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4
> <INCHI_KEY>
CJJBDUCNUMWUJX-UHFFFAOYSA-J
> <FORMULA>
C43H62N7O18P3S
> <MOLECULAR_WEIGHT>
1089.98
> <EXACT_MASS>
1089.310684672
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
134
> <JCHEM_AVERAGE_POLARIZABILITY>
104.21929938309125
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl [(3-{[2-({2-[(2-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}propanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxy]phosphonate
> <ALOGPS_LOGP>
2.58
> <JCHEM_LOGP>
-1.1508432538120803
> <ALOGPS_LOGS>
-3.08
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.9035532644795476
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207410939325603
> <JCHEM_PKA_STRONGEST_BASIC>
4.945899126735286
> <JCHEM_POLAR_SURFACE_AREA>
392.0199999999999
> <JCHEM_REFRACTIVITY>
253.38130000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.68e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl (3-{[2-({2-[(2-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}propanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxyphosphonate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030451
> <GENERIC_NAME>
3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA
$$$$