Np mrd loader

Showing NP-Card for 1-O-TBSA-2-O-palmitoyl-sn-phospholipid (NP0008889)

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Record Information
Version2.0
Created at2020-12-09 06:22:56 UTC
Updated at2021-07-15 17:01:43 UTC
NP-MRD IDNP0008889
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-O-TBSA-2-O-palmitoyl-sn-phospholipid
Provided ByNPAtlasNPAtlas Logo
DescriptionPe(18:0(10(R)me)/16:0) Belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages. Thus, PE(18:0(10(R)ME)/16:0) Is considered to be a glycerophosphoethanolamine. 1-O-TBSA-2-O-palmitoyl-sn-phospholipid is found in Mycobacterium tuberculosis. Based on a literature review very few articles have been published on Pe(18:0(10(R)me)/16:0).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008889 (1-O-TBSA-2-O-palmitoyl-sn-phospholipid)


  Mrv1652307012120293D          

130129  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0008889 (1-O-TBSA-2-O-palmitoyl-sn-phospholipid)

     RDKit          3D

130129  0  0  0  0  0  0  0  0999 V2000
   11.7905    5.0470   -1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2226    3.6582   -0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8877    3.2854    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4321    1.9412    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9465    1.9392    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0008889 (1-O-TBSA-2-O-palmitoyl-sn-phospholipid)


  Mrv1652307012120293D          

130129  0  0  0  0            999 V2000
   11.7905    5.0470   -1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2226    3.6582   -0.8309 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8877    3.2854    0.4662 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4321    1.9412    0.9167 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9465    1.9392    1.1430 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5190    0.5935    1.6335 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7982   -0.5444    0.7032 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3632   -1.8602    1.1999 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9819   -2.1450    1.5900 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8112   -2.1024    0.7545 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2118   -0.9483    0.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.5902   -1.3343   -3.2386 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5511   -2.3404   -3.1757 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2332   -1.9740   -2.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719   -2.9338   -2.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3820   -0.5512   -1.9469 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8018    0.4796   -2.8649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5099    0.8543   -2.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810    1.5473   -1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2742   -1.1009    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0113    1.1701   -0.1665 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4245    1.5212   -0.4797 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3045    0.3920   -0.8395 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.7078    0.6831   -1.2507 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.6989    1.2226   -0.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.4386    2.5195    0.3085 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.6882    2.9243    1.1404 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.8660    3.0277    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -0.3392   -0.5039 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6946   -1.5094    0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -1.2637    1.8385 P   0  0  2  0  0  5  0  0  0  0  0  0
    1.6378   -0.0227    2.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788   -0.9252    2.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492   -2.5617    2.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3533   -3.7665    2.2466 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6661   -4.9265    2.9534 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7730   -4.7536    4.4068 N   0  0  1  0  0  0  0  0  0  0  0  0
   12.8764    4.9813   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2742    5.7631   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5527    5.1807   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416    2.9513   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1201    3.7296   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9920    3.2576    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6375    4.0611    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6574    1.1482    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8950    1.6153    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    2.6877    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3672    2.1838    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3995    0.6341    1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9700    0.4483    2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9632   -0.6166    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6181   -0.3912   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6190   -2.6065    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624   -2.1876    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0584   -3.1963    2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7107   -1.5392    2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9015   -2.9919    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471   -2.5482    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362   -0.1782    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565   -1.1603   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5803    0.6339   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0236    0.5642   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2475   -1.5132   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0341    0.0459   -2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2056   -0.4288   -3.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3428   -1.7460   -4.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9115   -3.2919   -2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -2.8068   -4.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537   -1.5545   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544    0.1336   -3.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    1.4022   -2.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    2.1948   -2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182    2.4179   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249   -0.2191   -2.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653    0.5546   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982    0.3482    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872   -0.4578   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166   -2.0833    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -2.2161   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8564   -2.4778   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9453   -1.2257    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9710   -1.6338   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9688   -0.3289    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7844    1.1823    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0287    0.7525    1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4755   -1.8026    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1240   -1.2681    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4690   -1.3964   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.1707    3.3513   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2604   -3.9293    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276   -3.6944    2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897   -4.8722    2.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186   -5.8805    2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029   -4.1441    4.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222   -5.6642    4.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 50130  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008889

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[P@](=O)(OC([H])([H])C([H])([H])N([H])[H])OC([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H80NO8P/c1-4-6-8-10-12-13-14-15-16-17-18-24-28-32-40(43)49-38(36-48-50(44,45)47-34-33-41)35-46-39(42)31-27-23-20-19-22-26-30-37(3)29-25-21-11-9-7-5-2/h37-38H,4-36,41H2,1-3H3,(H,44,45)/t37-,38-/m1/s1

> <INCHI_KEY>
DKXLAGNEXVNABN-XPSQVAKYSA-N

> <FORMULA>
C40H80NO8P

> <MOLECULAR_WEIGHT>
734.053

> <EXACT_MASS>
733.562155538

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
88.88183285280329

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.64

> <JCHEM_LOGP>
11.62707178547009

> <ALOGPS_LOGS>
-7.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
204.7545

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008889 (1-O-TBSA-2-O-palmitoyl-sn-phospholipid)

     RDKit          3D

130129  0  0  0  0  0  0  0  0999 V2000
   11.7905    5.0470   -1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2226    3.6582   -0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8877    3.2854    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4321    1.9412    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9465    1.9392    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190    0.5935    1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7982   -0.5444    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3632   -1.8602    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9819   -2.1450    1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112   -2.1024    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118   -0.9483    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8911   -0.1543   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3706   -0.7782   -2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5902   -1.3343   -3.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511   -2.3404   -3.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2332   -1.9740   -2.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719   -2.9338   -2.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617   -0.7584   -2.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8018    0.4796   -2.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0008889 (1-O-TBSA-2-O-palmitoyl-sn-phospholipid)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      11.790   5.047  -1.194  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.223   3.658  -0.831  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.888   3.285   0.466  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.432   1.941   0.917  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.947   1.939   1.143  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.519   0.594   1.634  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.798  -0.544   0.703  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.363  -1.860   1.200  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.982  -2.145   1.590  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.811  -2.102   0.755  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.212  -0.948   0.102  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.891  -0.154  -0.927  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.371  -0.778  -2.146  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.590  -1.334  -3.239  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.551  -2.340  -3.176  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.233  -1.974  -2.705  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.372  -2.934  -2.667  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.762  -0.758  -2.311  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.382  -0.551  -1.947  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.802   0.480  -2.865  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.510   0.854  -2.713  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.181   1.547  -1.781  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.404   2.011  -0.781  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.647   1.740  -1.982  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.362   0.428  -1.884  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.221  -0.274  -0.580  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.952  -1.573  -0.638  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.425  -1.441  -0.877  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.071  -0.670   0.230  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.575  -0.592  -0.048  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.171   0.164   1.099  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.713   0.292   0.960  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.274  -1.101   0.917  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.011   1.170  -0.167  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.425   1.521  -0.480  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.305   0.392  -0.840  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.708   0.683  -1.251  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.699   1.223  -0.335  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.439   2.519   0.309  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.688   2.924   1.140  0.00  0.00           C+0
HETATM   41  C   UNK     0     -15.866   3.028   0.208  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.233  -0.339  -0.504  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.695  -1.509   0.187  0.00  0.00           O+0
HETATM   44  P   UNK     0       2.508  -1.264   1.839  0.00  0.00           P+0
HETATM   45  O   UNK     0       1.638  -0.023   2.030  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.979  -0.925   2.594  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.749  -2.562   2.609  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.353  -3.767   2.247  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.666  -4.926   2.953  0.00  0.00           C+0
HETATM   50  N   UNK     0       1.773  -4.754   4.407  0.00  0.00           N+0
HETATM   51  H   UNK     0      12.876   4.981  -0.998  0.00  0.00           H+0
HETATM   52  H   UNK     0      11.274   5.763  -0.523  0.00  0.00           H+0
HETATM   53  H   UNK     0      11.553   5.181  -2.263  0.00  0.00           H+0
HETATM   54  H   UNK     0      11.442   2.951  -1.643  0.00  0.00           H+0
HETATM   55  H   UNK     0      10.120   3.730  -0.736  0.00  0.00           H+0
HETATM   56  H   UNK     0      12.992   3.258   0.379  0.00  0.00           H+0
HETATM   57  H   UNK     0      11.637   4.061   1.242  0.00  0.00           H+0
HETATM   58  H   UNK     0      11.657   1.148   0.150  0.00  0.00           H+0
HETATM   59  H   UNK     0      11.895   1.615   1.872  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.686   2.688   1.939  0.00  0.00           H+0
HETATM   61  H   UNK     0       9.367   2.184   0.214  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.399   0.634   1.759  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.970   0.448   2.636  0.00  0.00           H+0
HETATM   64  H   UNK     0      10.963  -0.617   0.734  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.618  -0.391  -0.348  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.619  -2.607   0.364  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.062  -2.188   2.062  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.058  -3.196   2.117  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.711  -1.539   2.548  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.902  -2.992   0.014  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.947  -2.548   1.409  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.036  -0.178   0.971  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.157  -1.160  -0.177  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.580   0.634  -0.535  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.024   0.564  -1.310  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.248  -1.513  -1.899  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.034   0.046  -2.655  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.206  -0.429  -3.902  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.343  -1.746  -4.055  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.912  -3.292  -2.632  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.359  -2.807  -4.226  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.854  -1.555  -2.154  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.954   0.134  -3.945  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.486   1.402  -2.858  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.865   2.195  -2.957  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.018   2.418  -1.159  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.925  -0.219  -2.700  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.465   0.555  -2.076  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.698   0.348   0.231  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.187  -0.458  -0.268  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.817  -2.083   0.340  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.470  -2.216  -1.411  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.856  -2.478  -0.836  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.679  -1.059  -1.888  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.945  -1.226   1.174  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.732   0.389   0.285  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.971  -1.634  -0.106  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.693  -0.038  -0.994  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.969  -0.329   2.062  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.784   1.182   1.121  0.00  0.00           H+0
HETATM  101  H   UNK     0      -9.029   0.753   1.921  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.476  -1.803   1.351  0.00  0.00           H+0
HETATM  103  H   UNK     0     -10.124  -1.268   1.583  0.00  0.00           H+0
HETATM  104  H   UNK     0      -9.469  -1.396  -0.120  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.532   0.752  -1.120  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.482   2.168  -0.002  0.00  0.00           H+0
HETATM  107  H   UNK     0     -10.392   2.279  -1.338  0.00  0.00           H+0
HETATM  108  H   UNK     0     -10.761   2.142   0.389  0.00  0.00           H+0
HETATM  109  H   UNK     0     -11.426  -0.261   0.079  0.00  0.00           H+0
HETATM  110  H   UNK     0     -10.821  -0.208  -1.654  0.00  0.00           H+0
HETATM  111  H   UNK     0     -13.111  -0.323  -1.648  0.00  0.00           H+0
HETATM  112  H   UNK     0     -12.683   1.282  -2.233  0.00  0.00           H+0
HETATM  113  H   UNK     0     -14.713   1.304  -0.851  0.00  0.00           H+0
HETATM  114  H   UNK     0     -13.950   0.437   0.471  0.00  0.00           H+0
HETATM  115  H   UNK     0     -13.171   3.351  -0.316  0.00  0.00           H+0
HETATM  116  H   UNK     0     -12.691   2.356   1.140  0.00  0.00           H+0
HETATM  117  H   UNK     0     -14.472   3.893   1.606  0.00  0.00           H+0
HETATM  118  H   UNK     0     -14.837   2.170   1.918  0.00  0.00           H+0
HETATM  119  H   UNK     0     -16.391   2.051   0.139  0.00  0.00           H+0
HETATM  120  H   UNK     0     -16.557   3.818   0.567  0.00  0.00           H+0
HETATM  121  H   UNK     0     -15.499   3.273  -0.813  0.00  0.00           H+0
HETATM  122  H   UNK     0       2.752   0.544  -0.139  0.00  0.00           H+0
HETATM  123  H   UNK     0       1.123  -0.307  -0.229  0.00  0.00           H+0
HETATM  124  H   UNK     0       3.928  -0.130   3.196  0.00  0.00           H+0
HETATM  125  H   UNK     0       2.260  -3.929   1.166  0.00  0.00           H+0
HETATM  126  H   UNK     0       3.428  -3.694   2.485  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.590  -4.872   2.711  0.00  0.00           H+0
HETATM  128  H   UNK     0       2.119  -5.880   2.639  0.00  0.00           H+0
HETATM  129  H   UNK     0       1.003  -4.144   4.712  0.00  0.00           H+0
HETATM  130  H   UNK     0       1.822  -5.664   4.902  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3   54   55                                             
CONECT    3    2    4   56   57                                             
CONECT    4    3    5   58   59                                             
CONECT    5    4    6   60   61                                             
CONECT    6    5    7   62   63                                             
CONECT    7    6    8   64   65                                             
CONECT    8    7    9   66   67                                             
CONECT    9    8   10   68   69                                             
CONECT   10    9   11   70   71                                             
CONECT   11   10   12   72   73                                             
CONECT   12   11   13   74   75                                             
CONECT   13   12   14   76   77                                             
CONECT   14   13   15   78   79                                             
CONECT   15   14   16   80   81                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   42   82                                             
CONECT   20   19   21   83   84                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   85   86                                             
CONECT   25   24   26   87   88                                             
CONECT   26   25   27   89   90                                             
CONECT   27   26   28   91   92                                             
CONECT   28   27   29   93   94                                             
CONECT   29   28   30   95   96                                             
CONECT   30   29   31   97   98                                             
CONECT   31   30   32   99  100                                             
CONECT   32   31   33   34  101                                             
CONECT   33   32  102  103  104                                             
CONECT   34   32   35  105  106                                             
CONECT   35   34   36  107  108                                             
CONECT   36   35   37  109  110                                             
CONECT   37   36   38  111  112                                             
CONECT   38   37   39  113  114                                             
CONECT   39   38   40  115  116                                             
CONECT   40   39   41  117  118                                             
CONECT   41   40  119  120  121                                             
CONECT   42   19   43  122  123                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44  124                                                       
CONECT   47   44   48                                                       
CONECT   48   47   49  125  126                                             
CONECT   49   48   50  127  128                                             
CONECT   50   49  129  130                                                  
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   11                                                            
CONECT   74   12                                                            
CONECT   75   12                                                            
CONECT   76   13                                                            
CONECT   77   13                                                            
CONECT   78   14                                                            
CONECT   79   14                                                            
CONECT   80   15                                                            
CONECT   81   15                                                            
CONECT   82   19                                                            
CONECT   83   20                                                            
CONECT   84   20                                                            
CONECT   85   24                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   25                                                            
CONECT   89   26                                                            
CONECT   90   26                                                            
CONECT   91   27                                                            
CONECT   92   27                                                            
CONECT   93   28                                                            
CONECT   94   28                                                            
CONECT   95   29                                                            
CONECT   96   29                                                            
CONECT   97   30                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   31                                                            
CONECT  101   32                                                            
CONECT  102   33                                                            
CONECT  103   33                                                            
CONECT  104   33                                                            
CONECT  105   34                                                            
CONECT  106   34                                                            
CONECT  107   35                                                            
CONECT  108   35                                                            
CONECT  109   36                                                            
CONECT  110   36                                                            
CONECT  111   37                                                            
CONECT  112   37                                                            
CONECT  113   38                                                            
CONECT  114   38                                                            
CONECT  115   39                                                            
CONECT  116   39                                                            
CONECT  117   40                                                            
CONECT  118   40                                                            
CONECT  119   41                                                            
CONECT  120   41                                                            
CONECT  121   41                                                            
CONECT  122   42                                                            
CONECT  123   42                                                            
CONECT  124   46                                                            
CONECT  125   48                                                            
CONECT  126   48                                                            
CONECT  127   49                                                            
CONECT  128   49                                                            
CONECT  129   50                                                            
CONECT  130   50                                                            
MASTER        0    0    0    0    0    0    0    0  130    0  258    0
END
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3D PDB for NP0008889 (1-O-TBSA-2-O-palmitoyl-sn-phospholipid)

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SMILES for NP0008889 (1-O-TBSA-2-O-palmitoyl-sn-phospholipid)
[H]O[P@](=O)(OC([H])([H])C([H])([H])N([H])[H])OC([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
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INCHI for NP0008889 (1-O-TBSA-2-O-palmitoyl-sn-phospholipid)
InChI=1S/C40H80NO8P/c1-4-6-8-10-12-13-14-15-16-17-18-24-28-32-40(43)49-38(36-48-50(44,45)47-34-33-41)35-46-39(42)31-27-23-20-19-22-26-30-37(3)29-25-21-11-9-7-5-2/h37-38H,4-36,41H2,1-3H3,(H,44,45)/t37-,38-/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC40H80NO8P
Average Mass734.0530 Da
Monoisotopic Mass733.56216 Da
IUPAC Name(2-aminoethoxy)[(2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propoxy]phosphinic acid
Traditional Name2-aminoethoxy((2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC[C@H](C)CCCCCCCC)COP(O)(=O)OCCN
InChI Identifier
InChI=1S/C40H80NO8P/c1-4-6-8-10-12-13-14-15-16-17-18-24-28-32-40(43)49-38(36-48-50(44,45)47-34-33-41)35-46-39(42)31-27-23-20-19-22-26-30-37(3)29-25-21-11-9-7-5-2/h37-38H,4-36,41H2,1-3H3,(H,44,45)/t37-,38-/m1/s1
InChI KeyDKXLAGNEXVNABN-XPSQVAKYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Mycobacterium tuberculosisNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerophospholipids  
Sub ClassGlycerophosphoethanolamines  
Direct ParentPhosphatidylethanolamines  
Alternative Parents
Substituents
  • Diacylglycero-3-phosphoethanolamine
    • 

  • Phosphoethanolamine
    • 

  • Fatty acid ester
    • 

  • Dialkyl phosphate
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Organic phosphoric acid derivative
    • 

  • Phosphoric acid ester
    • 

  • Fatty acyl
    • 

  • Alkyl phosphate
    • 

  • Amino acid or derivatives
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxide
    • 

  • Primary aliphatic amine
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Amine
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.64ALOGPS
logP11.63ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area134.38 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity204.75 m³·mol⁻¹ChemAxon
Polarizability88.88 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA012655  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24842046  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44256609  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References