Showing NP-Card for (5z,9e,14z,17z)-11-{[(4z,9e)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy}-8-{[6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-12-hydroxyicosa-5,9,14,17-tetraenoic acid (NP0199891)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-04 18:37:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-09-04 18:37:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0199891 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (5z,9e,14z,17z)-11-{[(4z,9e)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy}-8-{[6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-12-hydroxyicosa-5,9,14,17-tetraenoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (5z,9e,14z,17z)-11-{[(4z,9e)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy}-8-{[6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-12-hydroxyicosa-5,9,14,17-tetraenoic acid is found in Avrainvillea nigricans. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0199891 ((5z,9e,14z,17z)-11-{[(4z,9e)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy}-8-{[6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-12-hydroxyicosa-5,9,14,17-tetraenoic acid)
Mrv1652309042220372D
61 61 0 0 0 0 999 V2000
-2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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6 7 2 0 0 0 0
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9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
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55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
M END
3D MOL for NP0199891 ((5z,9e,14z,17z)-11-{[(4z,9e)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy}-8-{[6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-12-hydroxyicosa-5,9,14,17-tetraenoic acid)
RDKit 3D
135135 0 0 0 0 0 0 0 0999 V2000
-5.7612 3.9669 -1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5516 2.4634 -1.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8040 1.8053 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7964 0.5553 0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6020 -0.9108 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5179 -1.5194 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1125 -1.2223 0.6055 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.4891 -2.7080 3.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6446 -3.9987 2.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7171 -4.9099 2.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0035 3.7204 4.9416 O 0 0 0 0 0 0 0 0 0 0 0 0
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48 47 1 0
47 46 1 0
46 45 1 0
45 44 2 0
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43 42 1 0
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13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 23 1 0
21 22 2 0
14 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
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31 33 1 0
33 34 1 0
28 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
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9 10 1 0
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6 5 1 0
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59 60 2 0
39 26 1 0
48118 1 0
48119 1 0
48120 1 0
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43110 1 0
43111 1 0
42109 1 1
11 77 1 6
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18 85 1 0
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19 88 1 0
20 89 1 0
20 90 1 0
23 91 1 0
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25 93 1 0
26 94 1 1
28 95 1 1
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30 97 1 0
31 98 1 1
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33100 1 0
33101 1 0
34102 1 0
35103 1 6
36104 1 0
37105 1 1
38106 1 0
39107 1 1
40108 1 0
9 75 1 1
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55127 1 0
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56129 1 0
56130 1 0
57131 1 0
57132 1 0
58133 1 0
58134 1 0
61135 1 0
M END
3D SDF for NP0199891 ((5z,9e,14z,17z)-11-{[(4z,9e)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy}-8-{[6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-12-hydroxyicosa-5,9,14,17-tetraenoic acid)
Mrv1652309042220372D
61 61 0 0 0 0 999 V2000
-2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -8.2500 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
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 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
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 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 2 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 2 0 0 0 0
21 23 1 0 0 0 0
14 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
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
28 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
26 39 1 0 0 0 0
39 40 1 0 0 0 0
11 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 2 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
42 49 1 0 0 0 0
49 50 1 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
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
M END
> <DATABASE_ID>
NP0199891
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC\C=C/CC(OC(\C=C\C(C\C=C/CCCC(O)=O)OCC1OC(OCC(O)CO)C(O)C(O)C1O)C(O)C\C=C/C\C=C/CC)C(O)\C=C\C(O)CCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C45H74O16/c1-3-5-7-9-10-14-21-35(49)38(60-37(22-15-8-6-4-2)36(50)27-25-32(47)19-17-18-24-41(53)54)28-26-34(20-13-11-12-16-23-40(51)52)58-31-39-42(55)43(56)44(57)45(61-39)59-30-33(48)29-46/h5,7-8,10-11,13-15,25-28,32-39,42-50,55-57H,3-4,6,9,12,16-24,29-31H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,14-10-,15-8-,27-25+,28-26+
> <INCHI_KEY>
ASTRKWZGTXVIKJ-VNSCOEFESA-N
> <FORMULA>
C45H74O16
> <MOLECULAR_WEIGHT>
871.071
> <EXACT_MASS>
870.497686303
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
135
> <JCHEM_AVERAGE_POLARIZABILITY>
94.36683436442213
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5Z,9E,14Z,17Z)-11-{[(4Z,9E)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy}-8-{[6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-12-hydroxyicosa-5,9,14,17-tetraenoic acid
> <JCHEM_LOGP>
3.7604162696666643
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.73043720257916
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.119749022289874
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2003919563949275
> <JCHEM_POLAR_SURFACE_AREA>
273.35999999999996
> <JCHEM_REFRACTIVITY>
233.9650000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(5Z,9E,14Z,17Z)-11-{[(4Z,9E)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy}-8-{[6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-12-hydroxyicosa-5,9,14,17-tetraenoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0199891 ((5z,9e,14z,17z)-11-{[(4z,9e)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy}-8-{[6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-12-hydroxyicosa-5,9,14,17-tetraenoic acid)PDB for NP0199891 ((5z,9e,14z,17z)-11-{[(4z,9e)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy}-8-{[6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-12-hydroxyicosa-5,9,14,17-tetraenoic acid)HEADER PROTEIN 04-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-SEP-22 0 HETATM 1 C UNK 0 -4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.335 -10.780 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.001 -8.470 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.334 -8.470 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.000 -9.240 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.000 -10.780 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 2.667 -10.780 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 1.334 -13.090 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.000 -13.860 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 0.000 -15.400 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.334 -16.170 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.334 -17.710 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.000 -18.480 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 0.000 -20.020 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.334 -20.790 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.334 -22.330 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.667 -23.100 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.667 -24.640 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.334 -25.410 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 -4.001 -25.410 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 -2.667 -15.400 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -4.001 -16.170 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.335 -15.400 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -6.668 -16.170 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -8.002 -15.400 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -9.336 -16.170 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -10.669 -15.400 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -12.003 -16.170 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -12.003 -17.710 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -13.337 -15.400 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -14.670 -16.170 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -8.002 -13.860 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -9.336 -13.090 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -6.668 -13.090 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -6.668 -11.550 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -5.335 -13.860 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -4.001 -13.090 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 2.667 -13.860 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 4.001 -13.090 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 5.335 -10.780 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 4.001 -8.470 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 1.334 -8.470 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 5.335 -13.860 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 5.335 -15.400 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 6.668 -13.090 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 8.002 -13.860 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 9.336 -13.090 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 9.336 -11.550 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 10.669 -13.860 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 12.003 -13.090 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 13.337 -13.860 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 14.670 -13.090 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 16.004 -13.860 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 17.338 -13.090 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 16.004 -15.400 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 41 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 24 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 CONECT 24 14 25 CONECT 25 24 26 CONECT 26 25 27 39 CONECT 27 26 28 CONECT 28 27 29 35 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 CONECT 35 28 36 37 CONECT 36 35 CONECT 37 35 38 39 CONECT 38 37 CONECT 39 37 26 40 CONECT 40 39 CONECT 41 11 42 CONECT 42 41 43 49 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 CONECT 49 42 50 51 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 MASTER 0 0 0 0 0 0 0 0 61 0 122 0 END 3D PDB for NP0199891 ((5z,9e,14z,17z)-11-{[(4z,9e)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy}-8-{[6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-12-hydroxyicosa-5,9,14,17-tetraenoic acid)SMILES for NP0199891 ((5z,9e,14z,17z)-11-{[(4z,9e)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy}-8-{[6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-12-hydroxyicosa-5,9,14,17-tetraenoic acid)CCC\C=C/CC(OC(\C=C\C(C\C=C/CCCC(O)=O)OCC1OC(OCC(O)CO)C(O)C(O)C1O)C(O)C\C=C/C\C=C/CC)C(O)\C=C\C(O)CCCCC(O)=O INCHI for NP0199891 ((5z,9e,14z,17z)-11-{[(4z,9e)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy}-8-{[6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-12-hydroxyicosa-5,9,14,17-tetraenoic acid)InChI=1S/C45H74O16/c1-3-5-7-9-10-14-21-35(49)38(60-37(22-15-8-6-4-2)36(50)27-25-32(47)19-17-18-24-41(53)54)28-26-34(20-13-11-12-16-23-40(51)52)58-31-39-42(55)43(56)44(57)45(61-39)59-30-33(48)29-46/h5,7-8,10-11,13-15,25-28,32-39,42-50,55-57H,3-4,6,9,12,16-24,29-31H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,14-10-,15-8-,27-25+,28-26+ Structure for NP0199891 ((5z,9e,14z,17z)-11-{[(4z,9e)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy}-8-{[6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-12-hydroxyicosa-5,9,14,17-tetraenoic acid)3D Structure for NP0199891 ((5z,9e,14z,17z)-11-{[(4z,9e)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy}-8-{[6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-12-hydroxyicosa-5,9,14,17-tetraenoic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C45H74O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 871.0710 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 870.49769 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5Z,9E,14Z,17Z)-11-{[(4Z,9E)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy}-8-{[6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-12-hydroxyicosa-5,9,14,17-tetraenoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5Z,9E,14Z,17Z)-11-{[(4Z,9E)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy}-8-{[6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-12-hydroxyicosa-5,9,14,17-tetraenoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC\C=C/CC(OC(\C=C\C(C\C=C/CCCC(O)=O)OCC1OC(OCC(O)CO)C(O)C(O)C1O)C(O)C\C=C/C\C=C/CC)C(O)\C=C\C(O)CCCCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H74O16/c1-3-5-7-9-10-14-21-35(49)38(60-37(22-15-8-6-4-2)36(50)27-25-32(47)19-17-18-24-41(53)54)28-26-34(20-13-11-12-16-23-40(51)52)58-31-39-42(55)43(56)44(57)45(61-39)59-30-33(48)29-46/h5,7-8,10-11,13-15,25-28,32-39,42-50,55-57H,3-4,6,9,12,16-24,29-31H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,14-10-,15-8-,27-25+,28-26+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ASTRKWZGTXVIKJ-VNSCOEFESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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