Mrv0541 02251208082D
79 81 0 0 1 0 999 V2000
12.2905 -8.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9579 -8.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6254 -7.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4730 -7.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6525 -7.8224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1676 -7.1550 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.5001 -7.6399 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
11.8351 -6.6701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6826 -6.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8622 -6.5738 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.9484 -7.3943 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
9.7759 -5.7533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0417 -6.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7062 -7.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8856 -7.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4731 -8.2144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6661 -8.0429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5799 -7.2224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8655 -6.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3336 -6.8869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5051 -6.0798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2897 -5.8249 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.5447 -6.6095 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
8.0348 -5.0403 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
9.0744 -5.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0530 -8.5949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1393 -9.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3856 -9.7510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8336 -9.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0086 -9.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5961 -9.8524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5961 -8.4234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0086 -7.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8336 -7.7089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2461 -8.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4429 -9.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1073 -9.8248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2634 -8.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5989 -8.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7483 -9.6523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.4127 -10.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8976 -11.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5621 -11.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0470 -12.4946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7416 -11.9133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4060 -12.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5856 -12.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2500 -13.5070 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11.4295 -13.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9446 -12.9257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0940 -14.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5789 -15.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2433 -15.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7282 -16.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3927 -17.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8776 -17.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6981 -17.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1830 -18.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0035 -18.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3391 -17.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1596 -17.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4951 -16.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3156 -16.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6512 -15.9180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1662 -15.2506 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16.5018 -14.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0169 -13.8295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1964 -13.9157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.3524 -13.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1729 -12.9895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8676 -12.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4717 -15.8318 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8073 -15.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9566 -16.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7771 -16.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2620 -17.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0825 -16.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5674 -17.6617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4181 -16.2405 0.0000 O 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
2 4 1 0 0 0 0
2 36 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
13 14 1 0 0 0 0
15 14 1 1 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 1 0 0 0
18 19 1 1 0 0 0
18 20 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
26 27 1 0 0 0 0
26 35 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 35 2 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 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 2 0 0 0 0
49 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 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
63 64 1 0 0 0 0
64 65 1 1 0 0 0
64 72 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 1 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 2 0 0 0 0
72 73 1 1 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 2 0 0 0 0
M CHG 4 7 -1 11 -1 23 -1 24 -1
M END
> <DATABASE_ID>
FDB029148
> <DATABASE_NAME>
foodb
> <SMILES>
O[C@@H](CCCC(O)=O)[C@H](SC[C@@H](N)C(O)=O)\C=C\C=C\C=C/C\C=C/CC\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
> <INCHI_IDENTIFIER>
InChI=1S/C44H67N8O22P3S2/c1-44(2,25-71-77(68,69)74-76(66,67)70-23-30-37(73-75(63,64)65)36(58)42(72-30)52-27-51-35-39(46)49-26-50-40(35)52)38(59)41(60)48-20-19-32(54)47-21-22-78-34(57)18-13-11-9-7-5-3-4-6-8-10-12-16-31(79-24-28(45)43(61)62)29(53)15-14-17-33(55)56/h4-8,10,12-13,16,18,26-31,36-38,42,53,58-59H,3,9,11,14-15,17,19-25,45H2,1-2H3,(H,47,54)(H,48,60)(H,55,56)(H,61,62)(H,66,67)(H,68,69)(H2,46,49,50)(H2,63,64,65)/p-4/b6-4-,7-5-,10-8+,16-12+,18-13+/t28-,29+,30-,31-,36+,37+,38?,42-/m1/s1
> <INCHI_KEY>
KBFUWUDFICVJDA-KIHQUBHDSA-J
> <FORMULA>
C44H63N8O22P3S2
> <MOLECULAR_WEIGHT>
1213.063
> <EXACT_MASS>
1212.271116656
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
116.70129373657451
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-({2-[(2-{[(2E,6Z,9Z,11E,13E,15R,16S)-15-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-19-carboxy-16-hydroxynonadeca-2,6,9,11,13-pentaenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl ({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate
> <ALOGPS_LOGP>
0.68
> <JCHEM_LOGP>
-4.570295859049819
> <ALOGPS_LOGS>
-3.53
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
1.7775672420106492
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8090584452853564
> <JCHEM_PKA_STRONGEST_BASIC>
9.130328366113016
> <JCHEM_POLAR_SURFACE_AREA>
495.79999999999995
> <JCHEM_REFRACTIVITY>
285.45590000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.83e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-({2-[(2-{[(2E,6Z,9Z,11E,13E,15R,16S)-15-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-19-carboxy-16-hydroxynonadeca-2,6,9,11,13-pentaenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl {[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029148
> <GENERIC_NAME>
18E-20-Oxo-20-CoA-LTE4
$$$$