Showing NP-Card for 2-O-(5,8,11,14,17-Eicosapentaenoyl)-1-O-hexadecylglycero-3-phosphocholine (NP0334034)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-09 21:45:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-09 21:45:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0334034 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 2-O-(5,8,11,14,17-Eicosapentaenoyl)-1-O-hexadecylglycero-3-phosphocholine | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Isolated from the Japanese oyster Crassostrea gigas. 2-O-(5,8,11,14,17-Eicosapentaenoyl)-1-O-hexadecylglycero-3-phosphocholine is found in crustaceans. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0334034 (2-O-(5,8,11,14,17-Eicosapentaenoyl)-1-O-hexadecylglycero-3-phosphocholine)
Mrv2104 05252300182D
63 62 0 0 0 0 999 V2000
4.2913 -10.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8865 -6.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6082 -11.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1062 -11.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7031 -12.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5423 -10.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1375 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8682 -10.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4634 -6.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9431 -9.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7145 -6.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6921 -9.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0404 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3662 -9.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2914 -6.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1151 -9.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6173 -7.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1900 -8.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8684 -6.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9390 -7.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1943 -7.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0139 -7.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3398 -6.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4147 -5.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7406 -5.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4453 -6.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9917 -5.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7713 -7.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3176 -5.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0223 -7.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5686 -5.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3482 -7.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4937 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5993 -7.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1678 -6.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9252 -7.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0929 -7.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0113 -10.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1762 -7.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1897 -10.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 -7.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8460 -8.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9209 -7.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3439 -8.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3572 -11.5806 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
2.2690 -8.8950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7995 -9.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0528 -10.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5021 -7.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8437 -10.0077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0970 -9.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6699 -7.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0221 -9.9328 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.1193 -10.5382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0180 -8.5491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6172 -9.8463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7892 -9.6301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6131 -8.4626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7629 -6.8194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1637 -5.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8155 -4.5708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3925 -4.4411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8946 -5.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 7 1 0 0 0 0
3 45 1 0 0 0 0
4 45 1 0 0 0 0
5 45 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
8 54 1 0 0 0 0
8 10 2 0 0 0 0
9 11 1 0 0 0 0
10 55 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 56 1 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
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16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 58 1 0 0 0 0
20 22 2 0 0 0 0
21 26 1 0 0 0 0
22 59 1 0 0 0 0
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23 24 1 0 0 0 0
24 60 1 0 0 0 0
24 25 2 0 0 0 0
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28 30 1 0 0 0 0
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48 53 1 0 0 0 0
50 53 1 0 0 0 0
51 53 1 0 0 0 0
M CHG 1 45 1
M END
3D MOL for NP0334034 (2-O-(5,8,11,14,17-Eicosapentaenoyl)-1-O-hexadecylglycero-3-phosphocholine)3D SDF for NP0334034 (2-O-(5,8,11,14,17-Eicosapentaenoyl)-1-O-hexadecylglycero-3-phosphocholine)
Mrv2104 05252300182D
63 62 0 0 0 0 999 V2000
4.2913 -10.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8865 -6.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6082 -11.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1062 -11.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7031 -12.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5423 -10.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1375 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8682 -10.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4634 -6.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9431 -9.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7145 -6.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6921 -9.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0404 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3662 -9.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2914 -6.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1151 -9.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6173 -7.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1900 -8.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8684 -6.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9390 -7.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1943 -7.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0139 -7.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3398 -6.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4147 -5.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7406 -5.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4453 -6.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9917 -5.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7713 -7.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3176 -5.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0223 -7.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5686 -5.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3482 -7.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4937 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5993 -7.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1678 -6.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9252 -7.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0929 -7.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0113 -10.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1762 -7.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1897 -10.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 -7.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8460 -8.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9209 -7.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3439 -8.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3572 -11.5806 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
2.2690 -8.8950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7995 -9.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0528 -10.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5021 -7.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8437 -10.0077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0970 -9.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6699 -7.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0221 -9.9328 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.1193 -10.5382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0180 -8.5491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6172 -9.8463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7892 -9.6301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6131 -8.4626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7629 -6.8194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1637 -5.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8155 -4.5708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3925 -4.4411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8946 -5.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 7 1 0 0 0 0
3 45 1 0 0 0 0
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5 45 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
8 54 1 0 0 0 0
8 10 2 0 0 0 0
9 11 1 0 0 0 0
10 55 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 56 1 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
16 57 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
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20 58 1 0 0 0 0
20 22 2 0 0 0 0
21 26 1 0 0 0 0
22 59 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 60 1 0 0 0 0
24 25 2 0 0 0 0
25 61 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 62 1 0 0 0 0
29 31 2 0 0 0 0
30 32 1 0 0 0 0
31 63 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
36 39 1 0 0 0 0
37 44 1 0 0 0 0
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47 53 2 0 0 0 0
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50 53 1 0 0 0 0
51 53 1 0 0 0 0
M CHG 1 45 1
M END
> <DATABASE_ID>
NP0334034
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]C(CC)=C([H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(O)(=O)OCC[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,43H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/p+1/b10-8-,16-14-,22-20-,25-24-,31-29-
> <INCHI_KEY>
YHSSHPWVFALMBA-CYDMDVBXNA-O
> <FORMULA>
C44H81NO7P
> <MOLECULAR_WEIGHT>
767.105
> <EXACT_MASS>
766.57451737
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
134
> <JCHEM_AVERAGE_POLARIZABILITY>
93.28454982810621
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[3-(hexadecyloxy)-2-[(5Z,8Z,11Z)-icosa-5,8,11,14,17-pentaenoyloxy]propoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid
> <JCHEM_LOGP>
8.46325835186159
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607479243528
> <JCHEM_PKA_STRONGEST_BASIC>
-4.141001480159994
> <JCHEM_POLAR_SURFACE_AREA>
91.29000000000002
> <JCHEM_REFRACTIVITY>
241.21920000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-(hexadecyloxy)-2-[(5Z,8Z,11Z)-icosa-5,8,11,14,17-pentaenoyloxy]propoxy(2-(trimethylammonio)ethoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0334034 (2-O-(5,8,11,14,17-Eicosapentaenoyl)-1-O-hexadecylglycero-3-phosphocholine)PDB for NP0334034 (2-O-(5,8,11,14,17-Eicosapentaenoyl)-1-O-hexadecylglycero-3-phosphocholine)HEADER PROTEIN 25-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 25-MAY-23 0 HETATM 1 C UNK 0 8.010 -19.268 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -22.188 -12.649 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 3.002 -22.263 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 5.798 -20.971 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 5.046 -23.015 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.612 -19.913 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -20.790 -12.003 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.354 -19.026 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -19.532 -12.891 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 5.494 -17.492 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -18.134 -12.245 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 6.892 -16.846 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -16.875 -13.133 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 8.150 -17.734 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -15.477 -12.487 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.548 -17.088 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -14.219 -13.375 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.688 -15.555 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -12.821 -12.730 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 11.086 -14.909 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -11.563 -13.617 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 11.226 -13.375 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 9.968 -12.487 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 10.107 -10.954 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 8.849 -10.066 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -10.165 -12.972 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 7.451 -10.712 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -8.906 -13.860 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 6.193 -9.824 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -7.508 -13.214 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 4.795 -10.469 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.250 -14.102 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 4.655 -12.003 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.852 -13.456 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 5.913 -12.891 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.594 -14.344 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 5.773 -14.425 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 3.754 -20.219 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.196 -13.698 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 2.221 -20.079 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 0.461 -13.940 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 1.579 -16.362 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 1.719 -14.828 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 4.375 -15.070 0.000 0.00 0.00 C+0 HETATM 45 N UNK 0 4.400 -21.617 0.000 0.00 0.00 N+1 HETATM 46 O UNK 0 4.236 -16.604 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -1.492 -18.401 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 -0.098 -20.075 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 -0.937 -14.586 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 1.575 -18.681 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 0.181 -17.008 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 3.117 -14.182 0.000 0.00 0.00 O+0 HETATM 53 P UNK 0 0.041 -18.541 0.000 0.00 0.00 P+0 HETATM 54 H UNK 0 3.956 -19.671 0.000 0.00 0.00 H+0 HETATM 55 H UNK 0 5.634 -15.958 0.000 0.00 0.00 H+0 HETATM 56 H UNK 0 6.752 -18.380 0.000 0.00 0.00 H+0 HETATM 57 H UNK 0 10.807 -17.976 0.000 0.00 0.00 H+0 HETATM 58 H UNK 0 12.344 -15.797 0.000 0.00 0.00 H+0 HETATM 59 H UNK 0 12.624 -12.730 0.000 0.00 0.00 H+0 HETATM 60 H UNK 0 11.506 -10.308 0.000 0.00 0.00 H+0 HETATM 61 H UNK 0 8.989 -8.532 0.000 0.00 0.00 H+0 HETATM 62 H UNK 0 6.333 -8.290 0.000 0.00 0.00 H+0 HETATM 63 H UNK 0 3.537 -9.582 0.000 0.00 0.00 H+0 CONECT 1 6 CONECT 2 7 CONECT 3 45 CONECT 4 45 CONECT 5 45 CONECT 6 1 8 CONECT 7 2 9 CONECT 8 6 54 10 CONECT 9 7 11 CONECT 10 8 55 12 CONECT 11 9 13 CONECT 12 10 14 CONECT 13 11 15 CONECT 14 12 56 16 CONECT 15 13 17 CONECT 16 14 57 18 CONECT 17 15 19 CONECT 18 16 20 CONECT 19 17 21 CONECT 20 18 58 22 CONECT 21 19 26 CONECT 22 20 59 23 CONECT 23 22 24 CONECT 24 23 60 25 CONECT 25 24 61 27 CONECT 26 21 28 CONECT 27 25 29 CONECT 28 26 30 CONECT 29 27 62 31 CONECT 30 28 32 CONECT 31 29 63 33 CONECT 32 30 34 CONECT 33 31 35 CONECT 34 32 36 CONECT 35 33 37 CONECT 36 34 39 CONECT 37 35 44 CONECT 38 40 45 CONECT 39 36 49 CONECT 40 38 50 CONECT 41 43 49 CONECT 42 43 51 CONECT 43 41 42 52 CONECT 44 37 46 52 CONECT 45 3 4 5 38 CONECT 46 44 CONECT 47 53 CONECT 48 53 CONECT 49 39 41 CONECT 50 40 53 CONECT 51 42 53 CONECT 52 43 44 CONECT 53 47 48 50 51 CONECT 54 8 CONECT 55 10 CONECT 56 14 CONECT 57 16 CONECT 58 20 CONECT 59 22 CONECT 60 24 CONECT 61 25 CONECT 62 29 CONECT 63 31 MASTER 0 0 0 0 0 0 0 0 63 0 124 0 END 3D PDB for NP0334034 (2-O-(5,8,11,14,17-Eicosapentaenoyl)-1-O-hexadecylglycero-3-phosphocholine)SMILES for NP0334034 (2-O-(5,8,11,14,17-Eicosapentaenoyl)-1-O-hexadecylglycero-3-phosphocholine)[H]C(CC)=C([H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(O)(=O)OCC[N+](C)(C)C INCHI for NP0334034 (2-O-(5,8,11,14,17-Eicosapentaenoyl)-1-O-hexadecylglycero-3-phosphocholine)InChI=1/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,43H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/p+1/b10-8-,16-14-,22-20-,25-24-,31-29- Structure for NP0334034 (2-O-(5,8,11,14,17-Eicosapentaenoyl)-1-O-hexadecylglycero-3-phosphocholine)
3D Structure for NP0334034 (2-O-(5,8,11,14,17-Eicosapentaenoyl)-1-O-hexadecylglycero-3-phosphocholine) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C44H81NO7P | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 767.1050 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 766.57452 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [3-(hexadecyloxy)-2-[(5Z,8Z,11Z)-icosa-5,8,11,14,17-pentaenoyloxy]propoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-(hexadecyloxy)-2-[(5Z,8Z,11Z)-icosa-5,8,11,14,17-pentaenoyloxy]propoxy(2-(trimethylammonio)ethoxy)phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C(CC)=C([H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(O)(=O)OCC[N+](C)(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,43H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/p+1/b10-8-,16-14-,22-20-,25-24-,31-29- | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YHSSHPWVFALMBA-CYDMDVBXNA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
