Mrv0541 02231219052D
69 71 0 0 1 0 999 V2000
-1.9882 3.4291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3287 2.0004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4291 3.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9882 4.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0156 2.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5780 1.2221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4291 4.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1527 3.0096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7116 4.6817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6846 2.0064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4231 1.2221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0977 0.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1527 4.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8701 3.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4567 2.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8426 0.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8701 4.2620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1587 5.5024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5814 1.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7242 0.6385 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-6.9008 1.7024 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.6573 1.4227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5268 0.6141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7303 -0.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9008 -0.0425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8947 2.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7278 1.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8947 -1.7207 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-6.0374 -1.7085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9130 -2.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7216 -1.7085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3261 -1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6087 -1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8972 -1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6025 -2.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6268 -0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1859 -1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8972 -0.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4685 -1.2951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1859 -2.5293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7572 -1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0398 -1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3283 -1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3891 -1.2951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3283 -2.5293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1004 -1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8179 -1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4928 -1.7510 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2224 -1.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9155 -1.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2103 -0.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6330 -1.4106 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3443 -1.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6330 -0.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0617 -1.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7732 -1.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4906 -1.4106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2019 -1.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4906 -0.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9193 -1.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6308 -1.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3421 -1.4106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0595 -1.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3421 -0.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7710 -1.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4884 -1.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1997 -1.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9171 -1.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1997 -0.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 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 2 0 0 0 0
3 8 1 0 0 0 0
4 9 2 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 6 0 0 0
7 13 1 0 0 0 0
8 14 2 0 0 0 0
10 15 1 1 0 0 0
11 16 1 6 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 27 2 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
34 37 1 0 0 0 0
34 38 1 0 0 0 0
37 39 1 0 0 0 0
37 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 1 0 0 0
53 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
57 59 1 6 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 6 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
7 9 1 0 0 0 0
10 11 1 0 0 0 0
14 17 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022577
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CC(=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/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t27-,28-,29+,30-,34-,35-,36?,40-/m1/s1
> <INCHI_KEY>
NRJQGHHZMSOUEN-IYJVDCLDSA-N
> <FORMULA>
C41H74N7O17P3S
> <MOLECULAR_WEIGHT>
1062.049
> <EXACT_MASS>
1061.407474203
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
106.07372511105953
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
3.00
> <JCHEM_LOGP>
0.6527940073669828
> <ALOGPS_LOGS>
-3.14
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8334045176178444
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065
> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826
> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999
> <JCHEM_REFRACTIVITY>
254.8423000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.67e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022577
> <GENERIC_NAME>
Phytanoyl-CoA
$$$$