Mrv1652309192116212D
54 54 0 0 1 0 999 V2000
2.9784 -2.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2639 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2639 -1.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5494 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8350 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1205 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1205 -3.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5940 -3.8463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6802 -4.6668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0671 -5.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4872 -4.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8997 -4.1238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7202 -4.0376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3476 -3.5107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5192 -2.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9061 -2.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0776 -1.3448 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4645 -0.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8622 -1.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4753 -1.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2599 -1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8730 -1.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6577 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6929 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4073 -2.6088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4073 -3.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1218 -3.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1218 -2.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8363 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8363 -3.4338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5507 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2652 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9797 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6941 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4086 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1231 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8376 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5520 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2665 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9810 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6954 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4099 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1244 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8389 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5533 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2678 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9823 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6967 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4112 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1257 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8402 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8402 -1.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5546 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2691 -2.1963 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 2 0 0 0 0
6 7 1 0 0 0 0
8 7 1 6 0 0 0
8 9 1 0 0 0 0
9 10 1 1 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
8 14 1 0 0 0 0
14 15 1 6 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 1 0 0 0
17 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
22 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 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
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0298191
> <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/CC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C46H84O8/c1-4-6-23-29-39(48)33-34-42-41(43(49)35-44(42)50)30-26-27-31-45(51)53-37-40(36-47)54-46(52)32-25-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-24-28-38(3)5-2/h26-27,33-34,38-44,47-50H,4-25,28-32,35-37H2,1-3H3/b27-26-,34-33+/t38?,39-,40+,41+,42-,43+,44-/m1/s1
> <INCHI_KEY>
AXJNGMDHJOJAJI-YKTUHBJISA-N
> <FORMULA>
C46H84O8
> <MOLECULAR_WEIGHT>
765.17
> <EXACT_MASS>
764.616619665
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
138
> <JCHEM_AVERAGE_POLARIZABILITY>
97.41526792440352
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-3-hydroxypropan-2-yl 22-methyltetracosanoate
> <ALOGPS_LOGP>
8.84
> <JCHEM_LOGP>
11.311996508000004
> <ALOGPS_LOGS>
-6.75
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.759565462631638
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.243672769760718
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263117146779278
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
223.2406
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.37e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-3-hydroxypropan-2-yl 22-methyltetracosanoate
> <JCHEM_VEBER_RULE>
0
$$$$