Mrv1652309202105572D
51 51 0 0 1 0 999 V2000
5.1323 -3.2536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3910 -2.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3340 -2.0685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7067 -3.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9655 -2.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9084 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1672 -1.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1101 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3689 -0.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3119 0.2031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6125 0.6407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1526 0.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8126 1.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6356 1.4981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0733 2.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9442 0.7330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7445 0.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9714 -0.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7718 -0.4604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9987 -1.2536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3453 0.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1184 0.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6919 1.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4650 2.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6646 2.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8165 -2.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5578 -3.1549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2420 -2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9833 -3.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6676 -2.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6105 -1.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4088 -2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0931 -2.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8344 -2.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5186 -2.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2599 -2.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9441 -2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6854 -2.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3697 -2.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1109 -2.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7952 -2.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5365 -2.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2207 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9620 -2.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6462 -1.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3875 -2.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0718 -1.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8130 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4973 -1.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8701 -2.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6148 -3.9779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 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
7 8 2 0 0 0 0
8 9 1 0 0 0 0
10 9 1 1 0 0 0
10 11 1 0 0 0 0
11 12 1 1 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 1 0 0 0
14 16 1 0 0 0 0
10 16 1 0 0 0 0
16 17 1 6 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 6 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
1 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 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
38 39 1 0 0 0 0
39 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 1 0 0 0 0
44 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
48 50 1 0 0 0 0
27 51 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0300033
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C\CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C43H78O8/c1-4-5-20-26-36(44)30-31-39-38(40(46)32-41(39)47)27-22-18-19-24-29-43(49)51-34-37(45)33-50-42(48)28-23-17-15-13-11-9-7-6-8-10-12-14-16-21-25-35(2)3/h18,22,30-31,35-41,44-47H,4-17,19-21,23-29,32-34H2,1-3H3/b22-18+,31-30+/t36-,37-,38+,39+,40-,41+/m0/s1
> <INCHI_KEY>
DNSAZKCZRYGBNP-NODOTAQDSA-N
> <FORMULA>
C43H78O8
> <MOLECULAR_WEIGHT>
723.089
> <EXACT_MASS>
722.569669472
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
129
> <JCHEM_AVERAGE_POLARIZABILITY>
91.4318930002909
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-2-hydroxypropyl 18-methylnonadecanoate
> <ALOGPS_LOGP>
7.98
> <JCHEM_LOGP>
9.978290513000001
> <ALOGPS_LOGS>
-6.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.556461983042261
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.577760466400814
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263114934032763
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
209.4376
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.91e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-2-hydroxypropyl 18-methylnonadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$