Mrv1652309202107332D
53 53 0 0 1 0 999 V2000
9.1098 -20.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5153 -19.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7135 -18.6528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7227 -19.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1282 -19.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3356 -19.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7411 -18.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9485 -18.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7503 -19.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9577 -20.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3632 -19.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5706 -19.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9761 -19.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1835 -19.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5890 -18.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2037 -18.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7981 -18.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5908 -18.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1852 -18.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9779 -18.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3650 -17.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3742 -16.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9024 -19.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4969 -20.3689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2987 -21.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8932 -21.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2895 -20.1400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4877 -19.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2803 -19.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8932 -18.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0914 -17.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8840 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0822 -16.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8748 -16.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4693 -17.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2619 -17.0511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4601 -16.2502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8656 -15.6782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2527 -16.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8472 -16.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6398 -16.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6490 -17.3943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8564 -17.6231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6582 -18.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8656 -18.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6674 -19.4536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8748 -19.6824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2619 -20.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0638 -20.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6582 -21.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4601 -22.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0546 -22.7714 0.0000 C 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 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 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 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
1 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
25 28 1 1 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 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
34 35 2 0 0 0 0
35 36 1 0 0 0 0
37 36 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 1 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
37 44 1 0 0 0 0
44 45 1 6 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 1 6 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0300254
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C44H80O9/c1-4-5-21-27-37(46)31-32-41-39(40(47)33-44(50)53-41)28-23-19-20-25-30-43(49)52-38(34-45)35-51-42(48)29-24-18-16-14-12-10-8-6-7-9-11-13-15-17-22-26-36(2)3/h19,23,31-32,36-41,44-47,50H,4-18,20-22,24-30,33-35H2,1-3H3/b23-19-,32-31+/t37-,38-,39-,40-,41+,44?/m0/s1
> <INCHI_KEY>
PVTSWUVGLVBEEB-PYLORKMLSA-N
> <FORMULA>
C44H80O9
> <MOLECULAR_WEIGHT>
753.115
> <EXACT_MASS>
752.580234156
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
133
> <JCHEM_AVERAGE_POLARIZABILITY>
93.97754371283284
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-3-hydroxypropyl 19-methylicosanoate
> <ALOGPS_LOGP>
7.95
> <JCHEM_LOGP>
10.734789502333335
> <ALOGPS_LOGS>
-6.36
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.259915669595646
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.368724125674337
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468754969989556
> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003
> <JCHEM_REFRACTIVITY>
214.7523
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.27e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-3-hydroxypropyl 19-methylicosanoate
> <JCHEM_VEBER_RULE>
0
$$$$