Mrv0541 02231220552D
79 85 0 0 1 0 999 V2000
15.0452 -14.7025 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25.8085 -7.9732 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.7466 -7.2380 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.6830 -8.1924 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.8355 -21.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3682 -21.1193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3399 -16.1008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6214 -12.1799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9543 -5.3605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1419 -7.4870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.6978 -6.5923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5539 -7.0680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7485 -10.2712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4751 -8.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.3224 -8.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6578 -11.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9392 -7.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.2945 -7.3065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4267 -8.9766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5764 -6.4308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9167 -8.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4672 -8.4487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8989 -7.9361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9161 -13.5781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.0432 -11.6694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.3277 -4.8361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.8678 -3.6231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.6280 -5.5913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.7841 -4.7514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.6348 -3.3303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8175 -19.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8175 -18.6011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1031 -19.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3887 -19.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6379 -19.8443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5982 -18.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6312 -20.7036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1031 -18.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3887 -18.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1164 -20.6978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5982 -19.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0797 -19.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3755 -21.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8732 -19.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8175 -17.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8545 -17.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8595 -21.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6443 -19.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0913 -19.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0843 -20.7095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6618 -17.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3036 -16.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9181 -16.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7254 -16.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9816 -15.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4307 -15.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7889 -15.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8525 -14.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1088 -13.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1723 -12.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9797 -12.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2360 -11.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2296 -6.6667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.9448 -6.2555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.6174 -6.1137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.7746 -5.4482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.8101 -6.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2995 -10.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1431 -4.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1580 -4.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1068 -10.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4787 -4.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3630 -9.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2992 -4.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6194 -9.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1474 -10.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5789 -9.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4485 -5.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6340 -21.4048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 15 1 0 0 0 0
2 18 2 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
3 21 2 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
4 22 1 0 0 0 0
4 23 2 0 0 0 0
40 5 1 6 0 0 0
50 6 1 6 0 0 0
7 57 2 0 0 0 0
8 60 2 0 0 0 0
9 65 1 0 0 0 0
9 66 1 0 0 0 0
63 10 1 6 0 0 0
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12 67 1 0 0 0 0
13 68 2 0 0 0 0
16 71 1 0 0 0 0
19 75 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 62 1 0 0 0 0
25 68 1 0 0 0 0
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26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 70 2 0 0 0 0
27 72 1 0 0 0 0
28 69 1 0 0 0 0
28 78 2 0 0 0 0
29 74 2 0 0 0 0
29 78 1 0 0 0 0
30 74 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 41 1 0 0 0 0
32 36 1 0 0 0 0
32 38 1 0 0 0 0
32 45 1 1 0 0 0
33 34 1 0 0 0 0
33 40 1 0 0 0 0
34 35 1 0 0 0 0
34 39 1 0 0 0 0
35 37 1 0 0 0 0
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35 48 1 1 0 0 0
36 42 1 0 0 0 0
36 46 1 0 0 0 0
37 43 1 0 0 0 0
37 47 1 0 0 0 0
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40 43 1 0 0 0 0
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46 51 1 0 0 0 0
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47 50 1 0 0 0 0
49 50 1 0 0 0 0
51 53 1 0 0 0 0
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54 55 2 0 0 0 0
55 56 1 0 0 0 0
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60 61 1 0 0 0 0
61 62 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
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65 67 1 1 0 0 0
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73 77 1 0 0 0 0
M END
> <DATABASE_ID>
FDB024142
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CC\C=C(/C)C(=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)C1CCC2C3[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)C3CC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/b27-9+/t26?,28-,29+,30?,31?,32?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1
> <INCHI_KEY>
SEBZZAWTQNNGPK-YOKOLYSVSA-N
> <FORMULA>
C48H78N7O19P3S
> <MOLECULAR_WEIGHT>
1182.155
> <EXACT_MASS>
1181.428603575
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
117.40249427664938
> <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-{[(2E)-6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylhept-2-enoyl]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>
1.88
> <JCHEM_LOGP>
-1.522714989633018
> <ALOGPS_LOGS>
-3.76
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
2.67877117985815
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065
> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826
> <JCHEM_POLAR_SURFACE_AREA>
404.08999999999986
> <JCHEM_REFRACTIVITY>
283.4905
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.05e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[3-({2-[(2-{[(2E)-6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylhept-2-enoyl]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>
FDB024142
> <GENERIC_NAME>
3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA
$$$$