|
PGV : Summary
Code
|
PGV
|
One-letter code
|
X
|
Molecule name
|
(1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE
|
Systematic names
|
|
Formula
|
C40 H77 O10 P
|
Formal charge
|
0
|
Molecular weight
|
749.007 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCC\C=C/CCCCCC |
SMILES
|
CACTVS |
3.341 |
CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCCCCC=CCCCCCC |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCC=CCCCCCC |
Canonical SMILES
|
CACTVS |
3.341 |
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC\C=C/CCCCCC |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCC\C=C/CCCCCC |
|
IUPAC InChI | InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,37-38,41-42H,3-12,14,16-36H2,1-2H3,(H,45,46)/b15-13-/t37-,38+/m0/s1 |
IUPAC InChI key | ADYWCMPUNIVOEA-GPJPVTGXSA-N |
|
wwPDB Information |
Atom count
|
128 (51 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2003-12-02
|
Last modified at
|
2020-05-27
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
PGV : Atoms of Molecule
Total Number of Atoms: 128
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
P |
P |
P |
R |
N |
N |
0 |
-5.093 |
-0.479 |
1.109 |
2 |
C01 |
C |
C01 |
N |
N |
N |
0 |
-2.974 |
3.301 |
0.811 |
3 |
C02 |
C |
C02 |
R |
N |
N |
0 |
-3.574 |
2.674 |
-0.448 |
4 |
C03 |
C |
C03 |
N |
N |
N |
0 |
-4.601 |
1.612 |
-0.05 |
5 |
C04 |
C |
C04 |
N |
N |
N |
0 |
-5.487 |
-2.577 |
2.297 |
6 |
C05 |
C |
C05 |
S |
N |
N |
0 |
-4.928 |
-3.726 |
3.137 |
7 |
C06 |
C |
C06 |
N |
N |
N |
0 |
-6.051 |
-4.712 |
3.465 |
8 |
O01 |
O |
O01 |
N |
N |
N |
0 |
-2.519 |
2.058 |
-1.232 |
9 |
O02 |
O |
O02 |
N |
N |
N |
0 |
-3.607 |
2.434 |
-3.118 |
10 |
O03 |
O |
O03 |
N |
N |
N |
0 |
-2.323 |
2.272 |
1.601 |
11 |
O04 |
O |
O04 |
N |
N |
N |
0 |
-1.724 |
3.738 |
3.142 |
12 |
O05 |
O |
O05 |
N |
N |
N |
0 |
-4.381 |
-3.206 |
4.351 |
13 |
O06 |
O |
O06 |
N |
N |
N |
0 |
-5.529 |
-5.785 |
4.25 |
14 |
O11 |
O |
O11 |
N |
N |
N |
0 |
-3.96 |
0.598 |
0.727 |
15 |
O12 |
O |
O12 |
N |
N |
N |
0 |
-4.437 |
-1.656 |
1.991 |
16 |
O13 |
O |
O13 |
N |
N |
N |
0 |
-5.667 |
-1.052 |
-0.128 |
17 |
O14 |
O |
O14 |
N |
N |
N |
0 |
-6.256 |
0.241 |
1.957 |
18 |
C1 |
C |
C1 |
N |
N |
N |
0 |
-2.63 |
1.986 |
-2.568 |
19 |
C2 |
C |
C2 |
N |
N |
N |
0 |
-1.534 |
1.346 |
-3.381 |
20 |
C3 |
C |
C3 |
N |
N |
N |
0 |
-1.906 |
1.393 |
-4.865 |
21 |
C4 |
C |
C4 |
N |
N |
N |
0 |
-0.794 |
0.744 |
-5.69 |
22 |
C5 |
C |
C5 |
N |
N |
N |
0 |
-1.166 |
0.791 |
-7.174 |
23 |
C6 |
C |
C6 |
N |
N |
N |
0 |
-0.054 |
0.142 |
-7.999 |
24 |
C7 |
C |
C7 |
N |
N |
N |
0 |
-0.426 |
0.189 |
-9.483 |
25 |
C8 |
C |
C8 |
N |
N |
N |
0 |
0.686 |
-0.459 |
-10.309 |
26 |
C9 |
C |
C9 |
N |
N |
N |
0 |
0.314 |
-0.412 |
-11.792 |
27 |
C10 |
C |
C10 |
N |
N |
N |
0 |
1.426 |
-1.061 |
-12.618 |
28 |
C11 |
C |
C11 |
N |
N |
N |
0 |
1.06 |
-1.014 |
-14.079 |
29 |
C12 |
C |
C12 |
N |
N |
N |
0 |
1.899 |
-0.509 |
-14.948 |
30 |
C13 |
C |
C13 |
N |
N |
N |
0 |
3.289 |
-0.119 |
-14.516 |
31 |
C14 |
C |
C14 |
N |
N |
N |
0 |
4.315 |
-0.789 |
-15.432 |
32 |
C15 |
C |
C15 |
N |
N |
N |
0 |
5.726 |
-0.394 |
-14.993 |
33 |
C16 |
C |
C16 |
N |
N |
N |
0 |
6.752 |
-1.064 |
-15.909 |
34 |
C17 |
C |
C17 |
N |
N |
N |
0 |
8.163 |
-0.668 |
-15.47 |
35 |
C18 |
C |
C18 |
N |
N |
N |
0 |
9.189 |
-1.338 |
-16.386 |
36 |
C19 |
C |
C19 |
N |
N |
N |
0 |
-1.723 |
2.592 |
2.758 |
37 |
C20 |
C |
C20 |
N |
N |
N |
0 |
-1.047 |
1.524 |
3.578 |
38 |
C21 |
C |
C21 |
N |
N |
N |
0 |
-0.447 |
2.151 |
4.838 |
39 |
C22 |
C |
C22 |
N |
N |
N |
0 |
0.238 |
1.066 |
5.67 |
40 |
C23 |
C |
C23 |
N |
N |
N |
0 |
0.838 |
1.693 |
6.93 |
41 |
C24 |
C |
C24 |
N |
N |
N |
0 |
1.524 |
0.608 |
7.763 |
42 |
C25 |
C |
C25 |
N |
N |
N |
0 |
2.124 |
1.235 |
9.023 |
43 |
C26 |
C |
C26 |
N |
N |
N |
0 |
2.81 |
0.15 |
9.855 |
44 |
C27 |
C |
C27 |
N |
N |
N |
0 |
3.41 |
0.777 |
11.115 |
45 |
C28 |
C |
C28 |
N |
N |
N |
0 |
4.096 |
-0.307 |
11.948 |
46 |
C29 |
C |
C29 |
N |
N |
N |
0 |
4.697 |
0.319 |
13.208 |
47 |
C30 |
C |
C30 |
N |
N |
N |
0 |
5.382 |
-0.765 |
14.04 |
48 |
C31 |
C |
C31 |
N |
N |
N |
0 |
5.983 |
-0.138 |
15.3 |
49 |
C32 |
C |
C32 |
N |
N |
N |
0 |
6.669 |
-1.223 |
16.133 |
50 |
C33 |
C |
C33 |
N |
N |
N |
0 |
7.269 |
-0.596 |
17.393 |
51 |
C34 |
C |
C34 |
N |
N |
N |
0 |
7.955 |
-1.681 |
18.225 |
52 |
H011 |
H |
1H01 |
N |
N |
N |
0 |
-3.767 |
3.764 |
1.399 |
53 |
H012 |
H |
2H01 |
N |
N |
N |
0 |
-2.243 |
4.058 |
0.527 |
54 |
H02 |
H |
H02 |
N |
N |
N |
0 |
-4.063 |
3.447 |
-1.042 |
55 |
H031 |
H |
1H03 |
N |
N |
N |
0 |
-5.393 |
2.075 |
0.537 |
56 |
H032 |
H |
2H03 |
N |
N |
N |
0 |
-5.029 |
1.165 |
-0.948 |
57 |
H041 |
H |
1H04 |
N |
N |
N |
0 |
-6.268 |
-2.063 |
2.857 |
58 |
H042 |
H |
2H04 |
N |
N |
N |
0 |
-5.904 |
-2.973 |
1.371 |
59 |
H05 |
H |
H05 |
N |
N |
N |
0 |
-4.146 |
-4.239 |
2.577 |
60 |
H061 |
H |
1H06 |
N |
N |
N |
0 |
-6.833 |
-4.198 |
4.025 |
61 |
H062 |
H |
2H06 |
N |
N |
N |
0 |
-6.468 |
-5.108 |
2.539 |
62 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-5.103 |
-2.762 |
4.815 |
63 |
H06 |
H |
H06 |
N |
N |
N |
0 |
-6.268 |
-6.382 |
4.434 |
64 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-5.841 |
0.599 |
2.753 |
65 |
H21 |
H |
1H2 |
N |
N |
N |
0 |
-0.601 |
1.886 |
-3.223 |
66 |
H42 |
H |
2H4 |
N |
N |
N |
0 |
-0.67 |
-0.293 |
-5.38 |
67 |
H22 |
H |
2H2 |
N |
N |
N |
0 |
-1.41 |
0.308 |
-3.071 |
68 |
H31 |
H |
1H3 |
N |
N |
N |
0 |
-2.839 |
0.853 |
-5.023 |
69 |
H32 |
H |
2H3 |
N |
N |
N |
0 |
-2.03 |
2.431 |
-5.175 |
70 |
H41 |
H |
1H4 |
N |
N |
N |
0 |
0.138 |
1.284 |
-5.532 |
71 |
H51 |
H |
1H5 |
N |
N |
N |
0 |
-2.099 |
0.251 |
-7.332 |
72 |
H52 |
H |
2H5 |
N |
N |
N |
0 |
-1.29 |
1.829 |
-7.484 |
73 |
H61 |
H |
1H6 |
N |
N |
N |
0 |
0.879 |
0.682 |
-7.841 |
74 |
H62 |
H |
2H6 |
N |
N |
N |
0 |
0.069 |
-0.895 |
-7.689 |
75 |
H71 |
H |
1H7 |
N |
N |
N |
0 |
-1.359 |
-0.35 |
-9.641 |
76 |
H72 |
H |
2H7 |
N |
N |
N |
0 |
-0.55 |
1.227 |
-9.793 |
77 |
H81 |
H |
1H8 |
N |
N |
N |
0 |
1.619 |
0.08 |
-10.15 |
78 |
H82 |
H |
2H8 |
N |
N |
N |
0 |
0.81 |
-1.497 |
-9.998 |
79 |
H91 |
H |
1H9 |
N |
N |
N |
0 |
-0.619 |
-0.952 |
-11.95 |
80 |
H92 |
H |
2H9 |
N |
N |
N |
0 |
0.19 |
0.625 |
-12.102 |
81 |
H101 |
H |
1H10 |
N |
N |
N |
0 |
2.359 |
-0.521 |
-12.459 |
82 |
H102 |
H |
2H10 |
N |
N |
N |
0 |
1.55 |
-2.099 |
-12.307 |
83 |
H11 |
H |
H11 |
N |
N |
N |
0 |
0.105 |
-1.397 |
-14.409 |
84 |
H12 |
H |
H12 |
N |
N |
N |
0 |
1.595 |
-0.371 |
-15.976 |
85 |
H131 |
H |
1H13 |
N |
N |
N |
0 |
3.399 |
0.962 |
-14.578 |
86 |
H132 |
H |
2H13 |
N |
N |
N |
0 |
3.454 |
-0.443 |
-13.488 |
87 |
H141 |
H |
1H14 |
N |
N |
N |
0 |
4.205 |
-1.872 |
-15.37 |
88 |
H142 |
H |
2H14 |
N |
N |
N |
0 |
4.15 |
-0.466 |
-16.46 |
89 |
H151 |
H |
1H15 |
N |
N |
N |
0 |
5.836 |
0.688 |
-15.055 |
90 |
H152 |
H |
2H15 |
N |
N |
N |
0 |
5.891 |
-0.717 |
-13.965 |
91 |
H161 |
H |
1H16 |
N |
N |
N |
0 |
6.642 |
-2.146 |
-15.847 |
92 |
H162 |
H |
2H16 |
N |
N |
N |
0 |
6.587 |
-0.74 |
-16.937 |
93 |
H171 |
H |
1H17 |
N |
N |
N |
0 |
8.273 |
0.414 |
-15.532 |
94 |
H172 |
H |
2H17 |
N |
N |
N |
0 |
8.328 |
-0.992 |
-14.442 |
95 |
H181 |
H |
1H18 |
N |
N |
N |
0 |
10.194 |
-1.056 |
-16.073 |
96 |
H182 |
H |
2H18 |
N |
N |
N |
0 |
9.079 |
-2.421 |
-16.324 |
97 |
H183 |
H |
3H18 |
N |
N |
N |
0 |
9.024 |
-1.015 |
-17.414 |
98 |
H201 |
H |
1H20 |
N |
N |
N |
0 |
-0.255 |
1.061 |
2.989 |
99 |
H202 |
H |
2H20 |
N |
N |
N |
0 |
-1.779 |
0.767 |
3.862 |
100 |
H211 |
H |
1H21 |
N |
N |
N |
0 |
-1.239 |
2.614 |
5.426 |
101 |
H212 |
H |
2H21 |
N |
N |
N |
0 |
0.283 |
2.908 |
4.554 |
102 |
H221 |
H |
1H22 |
N |
N |
N |
0 |
1.03 |
0.603 |
5.082 |
103 |
H222 |
H |
2H22 |
N |
N |
N |
0 |
-0.493 |
0.309 |
5.954 |
104 |
H231 |
H |
1H23 |
N |
N |
N |
0 |
0.046 |
2.156 |
7.518 |
105 |
H232 |
H |
2H23 |
N |
N |
N |
0 |
1.569 |
2.45 |
6.646 |
106 |
H241 |
H |
1H24 |
N |
N |
N |
0 |
2.316 |
0.145 |
7.174 |
107 |
H242 |
H |
2H24 |
N |
N |
N |
0 |
0.793 |
-0.148 |
8.047 |
108 |
H251 |
H |
1H25 |
N |
N |
N |
0 |
1.332 |
1.698 |
9.611 |
109 |
H261 |
H |
1H26 |
N |
N |
N |
0 |
3.602 |
-0.312 |
9.267 |
110 |
H252 |
H |
2H25 |
N |
N |
N |
0 |
2.856 |
1.992 |
8.739 |
111 |
H262 |
H |
2H26 |
N |
N |
N |
0 |
2.079 |
-0.606 |
10.139 |
112 |
H271 |
H |
1H27 |
N |
N |
N |
0 |
2.618 |
1.24 |
11.703 |
113 |
H272 |
H |
2H27 |
N |
N |
N |
0 |
4.142 |
1.534 |
10.831 |
114 |
H281 |
H |
1H28 |
N |
N |
N |
0 |
4.889 |
-0.77 |
11.359 |
115 |
H282 |
H |
2H28 |
N |
N |
N |
0 |
3.365 |
-1.064 |
12.232 |
116 |
H291 |
H |
1H29 |
N |
N |
N |
0 |
3.904 |
0.782 |
13.796 |
117 |
H292 |
H |
2H29 |
N |
N |
N |
0 |
5.428 |
1.076 |
12.924 |
118 |
H301 |
H |
1H30 |
N |
N |
N |
0 |
6.175 |
-1.228 |
13.452 |
119 |
H302 |
H |
2H30 |
N |
N |
N |
0 |
4.651 |
-1.522 |
14.324 |
120 |
H311 |
H |
1H31 |
N |
N |
N |
0 |
5.19 |
0.324 |
15.888 |
121 |
H312 |
H |
2H31 |
N |
N |
N |
0 |
6.714 |
0.618 |
15.016 |
122 |
H321 |
H |
1H32 |
N |
N |
N |
0 |
7.461 |
-1.686 |
15.544 |
123 |
H322 |
H |
2H32 |
N |
N |
N |
0 |
5.937 |
-1.98 |
16.416 |
124 |
H331 |
H |
1H33 |
N |
N |
N |
0 |
6.477 |
-0.133 |
17.981 |
125 |
H332 |
H |
2H33 |
N |
N |
N |
0 |
8.0 |
0.16 |
17.109 |
126 |
H341 |
H |
1H34 |
N |
N |
N |
0 |
8.382 |
-1.235 |
19.123 |
127 |
H342 |
H |
2H34 |
N |
N |
N |
0 |
7.223 |
-2.438 |
18.509 |
128 |
H343 |
H |
3H34 |
N |
N |
N |
0 |
8.747 |
-2.144 |
17.637 |
PGV : Chemical Bonds
Total Number of Bonds: 127
PGV : Used in PDB Entries
Total Number of PDB Entries: 123
|