5282280
-OEChem-12080822562D
65 64 0 0 0 0 0 0 0999 V2000
5.4641 2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 4.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 4.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3426 0.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9441 0.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2554 0.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6540 0.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9441 -1.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3426 -0.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0781 2.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4766 1.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8067 0.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4082 0.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7195 0.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1181 0.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5856 -0.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9841 -1.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3291 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3100 2.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6900 1.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0010 2.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5991 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3291 -2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9441 -2.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3426 -2.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3860 3.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9875 3.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9407 3.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5422 3.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5991 -2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9841 -2.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5856 -2.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1951 -4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8626 -3.3701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0656 -3.3701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7331 -4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -4.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -4.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0611 4.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8671 4.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 19 1 0 0 0 0
2 64 1 0 0 0 0
3 20 1 0 0 0 0
3 65 1 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 12 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 13 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 15 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 17 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 16 2 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 46 1 0 0 0 0
16 18 1 0 0 0 0
16 48 1 0 0 0 0
17 21 2 0 0 0 0
17 47 1 0 0 0 0
18 23 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 55 1 0 0 0 0
22 25 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 26 2 0 0 0 0
23 58 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 27 2 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5282280
> <PUBCHEM_COMPOUND_CANONICALIZED>
1
> <PUBCHEM_CACTVS_COMPLEXITY>
445
> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4
> <PUBCHEM_CACTVS_HBOND_DONOR>
2
> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18
> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQACQAAFgAALAAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-hydroxy-1-(hydroxymethyl)ethyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid [2-hydroxy-1-(hydroxymethyl)ethyl] ester
> <PUBCHEM_IUPAC_NAME>
1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid (2-hydroxy-1-methylol-ethyl) ester
> <PUBCHEM_NIST_INCHI>
InChI=1/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-
> <PUBCHEM_CACTVS_XLOGP>
5.4
> <PUBCHEM_EXACT_MASS>
378.27701
> <PUBCHEM_MOLECULAR_FORMULA>
C23H38O4
> <PUBCHEM_MOLECULAR_WEIGHT>
378.54542
> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO
> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CO)CO
> <PUBCHEM_CACTVS_TPSA>
66.8
> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.27701
> <PUBCHEM_TOTAL_CHARGE>
0
> <PUBCHEM_HEAVY_ATOM_COUNT>
27
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
$$$$