Hmdb loader

Showing metabocard for PE-NMe(13M5/13M5) (HMDB0113806)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 00:09:48 UTC
Update Date2022-11-30 19:25:16 UTC
HMDB IDHMDB0113806
Secondary Accession NumbersNone
Metabolite Identification
Common NamePE-NMe(13M5/13M5)
DescriptionPE-NMe(13M5/13M5) is a monomethylphosphatidylethanolamine. It is a glycerophospholipid, and it is formed by sequential methylation of phosphatidylethanolamine as part of a mechanism for biosynthesis of phosphatidylcholine. Monomethylphosphatidylethanolamines are usually found at trace levels in animal or plant tissues. They can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PE-NMe(13M5/13M5), in particular, consists of one chain of 13-(3-methyl-5-pentylfuran-2-yl)tridecanoic acid at the C-1 position and one chain of 13-(3-methyl-5-pentylfuran-2-yl)tridecanoic acid at the C-2 position. Fatty acids containing 16, 18 and 20 carbons are the most common. Phospholipids are ubiquitous in nature. They are key components of the cell lipid bilayer and are involved in metabolism and signaling.
Structure
Data?1563873409
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0113806 (PE-NMe(13M5/13M5))


  Mrv1652309091702092D          

 65 66  0  0  1  0            999 V2000
   27.9637    1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48 65  1  6  0  0  0
M  END
Download

3D MOL for HMDB0113806 (PE-NMe(13M5/13M5))

HMDB0113806
     RDKit          3D
PE-NMe(13M5/13M5)
156157  0  0  0  0  0  0  0  0999 V2000
    4.5291    3.4656    3.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252    3.5620    4.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8229    2.6234    3.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    1.2028    3.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110    0.7551    5.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706   -0.6785    4.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2703   -1.7959    5.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316   -2.8857    4.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974   -4.2951    4.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902   -2.3880    4.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2295   -5.5543    1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0237    6.5411   -4.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8019    6.1200   -1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1140    2.4746   -1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    1.5814   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687   -1.0765    4.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    3.1891    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    2.6712    3.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8661   -4.2486    2.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885   -2.7297    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -3.7439    2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0113806 (PE-NMe(13M5/13M5))


  Mrv1652309091702092D          

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M  END
> <DATABASE_ID>
HMDB0113806

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCC1=C(C)C=C(CCCCC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C52H92NO10P/c1-6-8-26-32-46-40-44(3)49(61-46)34-28-22-18-14-10-12-16-20-24-30-36-51(54)58-42-48(43-60-64(56,57)59-39-38-53-5)63-52(55)37-31-25-21-17-13-11-15-19-23-29-35-50-45(4)41-47(62-50)33-27-9-7-2/h40-41,48,53H,6-39,42-43H2,1-5H3,(H,56,57)/t48-/m1/s1

> <INCHI_KEY>
ZLGRJUKLFODTEX-QSCHNALKSA-N

> <FORMULA>
C52H92NO10P

> <MOLECULAR_WEIGHT>
922.279

> <EXACT_MASS>
921.645885164

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
113.90752245253033

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-bis({[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy})propoxy][2-(methylamino)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
8.45

> <JCHEM_LOGP>
14.111031363584285

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8562038629203519

> <JCHEM_PKA_STRONGEST_BASIC>
10.045225536700048

> <JCHEM_POLAR_SURFACE_AREA>
146.67

> <JCHEM_REFRACTIVITY>
259.6901000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis({[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy})propoxy(2-(methylamino)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0113806 (PE-NMe(13M5/13M5))

HMDB0113806
     RDKit          3D
PE-NMe(13M5/13M5)
156157  0  0  0  0  0  0  0  0999 V2000
    4.5291    3.4656    3.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252    3.5620    4.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8229    2.6234    3.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    1.2028    3.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110    0.7551    5.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706   -0.6785    4.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2703   -1.7959    5.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316   -2.8857    4.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974   -4.2951    4.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902   -2.3880    4.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634   -3.1796    4.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638   -3.6261    2.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -4.3843    2.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420   -4.8552    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -5.5543    1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921   -6.0985   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -5.0781   -1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574   -3.9608   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165   -2.9921   -2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762   -1.8033   -1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740   -0.8960   -2.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119    0.3542   -2.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5244    0.0287   -1.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0172    0.9210   -1.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291   -1.0990   -2.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4327   -1.5224   -1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6006   -0.6879   -1.9381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6447   -0.5341   -3.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7920   -1.7993   -4.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8911   -1.7215   -5.7047 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.2118   -0.3041   -6.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1897   -2.6885   -6.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5266   -2.3151   -6.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3532   -1.7141   -6.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542   -2.2878   -6.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117   -1.6715   -6.4370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7724   -0.2959   -6.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4560    0.6311   -1.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4760    1.2232   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5251    0.4368   -0.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6437    2.4956   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5807    3.3016    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8447    2.7151    1.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8925    3.7707    2.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1317    3.4599    3.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202    2.3857    3.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451    2.6957    2.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443    1.6043    2.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    1.7989    1.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    1.8506    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    1.9903   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780    3.2459   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563    3.2191   -1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914    3.8616   -2.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    3.6359   -3.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685    4.1482   -4.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021    5.2675   -4.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237    6.5411   -4.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    6.6048   -2.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019    6.1200   -1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    2.7148   -2.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140    2.4746   -1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    1.5814   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687   -1.0765    4.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    3.1891    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    2.6712    3.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    4.4513    3.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4461    3.3011    5.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216    4.5968    4.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6491    2.7336    4.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1909    2.8885    2.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1641    0.5276    3.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516    1.0998    3.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    1.3437    5.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042    0.8403    5.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3410   -1.8263    5.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2067   -4.6100    3.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7767   -4.4358    5.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0803   -4.9567    5.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082   -4.0988    4.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602   -2.6028    4.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661   -4.2486    2.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885   -2.7297    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -3.7439    2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412   -5.2875    3.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -5.5224    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -3.9655    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545   -4.9212    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219   -6.4437    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742   -6.5817   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204   -6.9060   -0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -5.5592   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
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 59 60  1  0
 55 61  2  0
 61 62  1  0
 62 63  1  0
 10 64  1  0
 64  6  1  0
 62 53  2  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  2 68  1  0
  2 69  1  0
  3 70  1  0
  3 71  1  0
  4 72  1  0
  4 73  1  0
  5 74  1  0
  5 75  1  0
  7 76  1  0
  9 77  1  0
  9 78  1  0
  9 79  1  0
 11 80  1  0
 11 81  1  0
 12 82  1  0
 12 83  1  0
 13 84  1  0
 13 85  1  0
 14 86  1  0
 14 87  1  0
 15 88  1  0
 15 89  1  0
 16 90  1  0
 16 91  1  0
 17 92  1  0
 17 93  1  0
 18 94  1  0
 18 95  1  0
 19 96  1  0
 19 97  1  0
 20 98  1  0
 20 99  1  0
 21100  1  0
 21101  1  0
 22102  1  0
 22103  1  0
 26104  1  0
 26105  1  0
 27106  1  1
 28107  1  0
 28108  1  0
 32109  1  0
 34110  1  0
 34111  1  0
 35112  1  0
 35113  1  0
 36114  1  0
 37115  1  0
 37116  1  0
 37117  1  0
 41118  1  0
 41119  1  0
 42120  1  0
 42121  1  0
 43122  1  0
 43123  1  0
 44124  1  0
 44125  1  0
 45126  1  0
 45127  1  0
 46128  1  0
 46129  1  0
 47130  1  0
 47131  1  0
 48132  1  0
 48133  1  0
 49134  1  0
 49135  1  0
 50136  1  0
 50137  1  0
 51138  1  0
 51139  1  0
 52140  1  0
 52141  1  0
 56142  1  0
 56143  1  0
 57144  1  0
 57145  1  0
 58146  1  0
 58147  1  0
 59148  1  0
 59149  1  0
 60150  1  0
 60151  1  0
 60152  1  0
 61153  1  0
 63154  1  0
 63155  1  0
 63156  1  0
M  END
Download

PDB for HMDB0113806 (PE-NMe(13M5/13M5))

HEADER    PROTEIN                                 09-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-17         0                                  
HETATM    1  C   UNK     0      52.199   2.733   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.272   2.215   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      42.373   2.768   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.996  -3.126   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.144   9.391   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      50.667   2.894   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.741   2.054   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      49.762   1.648   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.114   0.647   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.354   0.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.015  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.021  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.348   0.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.688  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.681   0.206   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.687   0.206   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.682  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.022   0.206   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.347  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.353  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.016   0.206   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      39.355  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.013   0.206   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.020   0.206   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.349  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      48.231   1.809   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.583   0.486   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      40.689   0.206   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.686  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.683   0.206   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      47.325   0.563   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.956  -0.921   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      42.023  -0.564   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.346   0.206   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      27.352   0.206   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.017  -0.564   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.144   6.724   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.374   5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      45.024   2.058   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.345  -2.415   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.351  -0.564   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.018   1.746   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      43.517   1.738   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.851  -2.095   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      45.794   0.724   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.425  -1.082   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.018   0.206   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      43.357   0.206   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.012  -0.564   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      26.019  -0.564   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      19.350   0.206   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      18.374   8.057   0.000  0.00  0.00           N+0
HETATM   54  O   UNK     0      26.019  -2.104   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      19.350   1.746   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      22.224   4.056   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      20.684   5.596   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      24.685   0.206   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      19.144   4.056   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      20.684   2.516   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      44.763  -0.420   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       0.606   0.063   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      20.684  -0.564   0.000  0.00  0.00           O+0
HETATM   64  P   UNK     0      20.684   4.056   0.000  0.00  0.00           P+0
HETATM   65  H   UNK     0      23.351   0.976   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   44                                                            
CONECT    4   45                                                            
CONECT    5   53                                                            
CONECT    6    1    8                                                       
CONECT    7    2    9                                                       
CONECT    8    6   26                                                       
CONECT    9    7   27                                                       
CONECT   10   12   14                                                       
CONECT   11   13   15                                                       
CONECT   12   10   16                                                       
CONECT   13   11   17                                                       
CONECT   14   10   18                                                       
CONECT   15   11   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   21                                                       
CONECT   18   14   22                                                       
CONECT   19   15   23                                                       
CONECT   20   16   24                                                       
CONECT   21   17   25                                                       
CONECT   22   18   28                                                       
CONECT   23   19   29                                                       
CONECT   24   20   30                                                       
CONECT   25   21   31                                                       
CONECT   26    8   32                                                       
CONECT   27    9   33                                                       
CONECT   28   22   34                                                       
CONECT   29   23   35                                                       
CONECT   30   24   36                                                       
CONECT   31   25   37                                                       
CONECT   32   26   46                                                       
CONECT   33   27   47                                                       
CONECT   34   28   49                                                       
CONECT   35   29   50                                                       
CONECT   36   30   51                                                       
CONECT   37   31   52                                                       
CONECT   38   39   53                                                       
CONECT   39   38   59                                                       
CONECT   40   44   46                                                       
CONECT   41   45   47                                                       
CONECT   42   48   58                                                       
CONECT   43   48   60                                                       
CONECT   44    3   40   49                                                  
CONECT   45    4   41   50                                                  
CONECT   46   32   40   61                                                  
CONECT   47   33   41   62                                                  
CONECT   48   42   43   63   65                                             
CONECT   49   34   44   61                                                  
CONECT   50   35   45   62                                                  
CONECT   51   36   54   58                                                  
CONECT   52   37   55   63                                                  
CONECT   53    5   38                                                       
CONECT   54   51                                                            
CONECT   55   52                                                            
CONECT   56   64                                                            
CONECT   57   64                                                            
CONECT   58   42   51                                                       
CONECT   59   39   64                                                       
CONECT   60   43   64                                                       
CONECT   61   46   49                                                       
CONECT   62   47   50                                                       
CONECT   63   48   52                                                       
CONECT   64   56   57   59   60                                             
CONECT   65   48                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  132    0
END
Download

3D PDB for HMDB0113806 (PE-NMe(13M5/13M5))

COMPND    HMDB0113806
HETATM    1  C1  UNL     1       4.529   3.466   3.250  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.725   3.562   4.200  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.823   2.623   3.762  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.349   1.203   3.755  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.911   0.755   5.137  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.471  -0.678   4.956  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.270  -1.796   5.060  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.432  -2.886   4.814  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.897  -4.295   4.829  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.190  -2.388   4.577  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.963  -3.180   4.264  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.964  -3.626   2.805  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.683  -4.384   2.571  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.542  -4.855   1.115  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.230  -5.554   1.050  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.192  -6.099  -0.258  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.316  -5.078  -1.366  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.257  -3.961  -0.982  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.416  -2.992  -2.140  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.276  -1.803  -1.727  1.00  0.00           C  
HETATM   21  C21 UNL     1      -2.474  -0.896  -2.909  1.00  0.00           C  
HETATM   22  C22 UNL     1      -3.212   0.354  -2.563  1.00  0.00           C  
HETATM   23  C23 UNL     1      -4.524   0.029  -1.937  1.00  0.00           C  
HETATM   24  O1  UNL     1      -5.017   0.921  -1.174  1.00  0.00           O  
HETATM   25  O2  UNL     1      -5.229  -1.099  -2.097  1.00  0.00           O  
HETATM   26  C24 UNL     1      -6.433  -1.522  -1.584  1.00  0.00           C  
HETATM   27  C25 UNL     1      -7.601  -0.688  -1.938  1.00  0.00           C  
HETATM   28  C26 UNL     1      -7.645  -0.534  -3.463  1.00  0.00           C  
HETATM   29  O3  UNL     1      -7.792  -1.799  -4.015  1.00  0.00           O  
HETATM   30  P1  UNL     1      -7.891  -1.722  -5.705  1.00  0.00           P  
HETATM   31  O4  UNL     1      -8.212  -0.304  -6.156  1.00  0.00           O  
HETATM   32  O5  UNL     1      -9.190  -2.688  -6.196  1.00  0.00           O  
HETATM   33  O6  UNL     1      -6.527  -2.315  -6.482  1.00  0.00           O  
HETATM   34  C27 UNL     1      -5.353  -1.714  -6.088  1.00  0.00           C  
HETATM   35  C28 UNL     1      -4.154  -2.288  -6.840  1.00  0.00           C  
HETATM   36  N1  UNL     1      -2.912  -1.671  -6.437  1.00  0.00           N  
HETATM   37  C29 UNL     1      -2.772  -0.296  -6.815  1.00  0.00           C  
HETATM   38  O7  UNL     1      -7.456   0.631  -1.373  1.00  0.00           O  
HETATM   39  C30 UNL     1      -8.476   1.223  -0.685  1.00  0.00           C  
HETATM   40  O8  UNL     1      -9.525   0.437  -0.609  1.00  0.00           O  
HETATM   41  C31 UNL     1      -8.644   2.496  -0.055  1.00  0.00           C  
HETATM   42  C32 UNL     1      -7.581   3.302   0.523  1.00  0.00           C  
HETATM   43  C33 UNL     1      -6.845   2.715   1.713  1.00  0.00           C  
HETATM   44  C34 UNL     1      -5.893   3.771   2.240  1.00  0.00           C  
HETATM   45  C35 UNL     1      -5.132   3.460   3.444  1.00  0.00           C  
HETATM   46  C36 UNL     1      -4.120   2.386   3.460  1.00  0.00           C  
HETATM   47  C37 UNL     1      -2.945   2.696   2.515  1.00  0.00           C  
HETATM   48  C38 UNL     1      -1.944   1.604   2.656  1.00  0.00           C  
HETATM   49  C39 UNL     1      -0.698   1.799   1.784  1.00  0.00           C  
HETATM   50  C40 UNL     1      -1.077   1.851   0.332  1.00  0.00           C  
HETATM   51  C41 UNL     1       0.044   1.990  -0.632  1.00  0.00           C  
HETATM   52  C42 UNL     1       0.878   3.246  -0.496  1.00  0.00           C  
HETATM   53  C43 UNL     1       1.956   3.219  -1.567  1.00  0.00           C  
HETATM   54  O9  UNL     1       1.991   3.862  -2.683  1.00  0.00           O  
HETATM   55  C44 UNL     1       3.047   3.636  -3.405  1.00  0.00           C  
HETATM   56  C45 UNL     1       3.469   4.148  -4.711  1.00  0.00           C  
HETATM   57  C46 UNL     1       4.402   5.268  -4.690  1.00  0.00           C  
HETATM   58  C47 UNL     1       4.024   6.541  -4.092  1.00  0.00           C  
HETATM   59  C48 UNL     1       3.694   6.605  -2.654  1.00  0.00           C  
HETATM   60  C49 UNL     1       4.802   6.120  -1.741  1.00  0.00           C  
HETATM   61  C50 UNL     1       3.827   2.715  -2.669  1.00  0.00           C  
HETATM   62  C51 UNL     1       3.114   2.475  -1.520  1.00  0.00           C  
HETATM   63  C52 UNL     1       3.499   1.581  -0.399  1.00  0.00           C  
HETATM   64  O10 UNL     1       4.269  -1.076   4.674  1.00  0.00           O  
HETATM   65  H1  UNL     1       4.908   3.189   2.244  1.00  0.00           H  
HETATM   66  H2  UNL     1       3.864   2.671   3.608  1.00  0.00           H  
HETATM   67  H3  UNL     1       4.019   4.451   3.258  1.00  0.00           H  
HETATM   68  H4  UNL     1       5.446   3.301   5.237  1.00  0.00           H  
HETATM   69  H5  UNL     1       6.122   4.597   4.229  1.00  0.00           H  
HETATM   70  H6  UNL     1       7.649   2.734   4.515  1.00  0.00           H  
HETATM   71  H7  UNL     1       7.191   2.888   2.742  1.00  0.00           H  
HETATM   72  H8  UNL     1       7.164   0.528   3.408  1.00  0.00           H  
HETATM   73  H9  UNL     1       5.452   1.100   3.110  1.00  0.00           H  
HETATM   74  H10 UNL     1       4.998   1.344   5.407  1.00  0.00           H  
HETATM   75  H11 UNL     1       6.704   0.840   5.889  1.00  0.00           H  
HETATM   76  H12 UNL     1       7.341  -1.826   5.286  1.00  0.00           H  
HETATM   77  H13 UNL     1       6.207  -4.610   3.810  1.00  0.00           H  
HETATM   78  H14 UNL     1       6.777  -4.436   5.480  1.00  0.00           H  
HETATM   79  H15 UNL     1       5.080  -4.957   5.185  1.00  0.00           H  
HETATM   80  H16 UNL     1       3.008  -4.099   4.906  1.00  0.00           H  
HETATM   81  H17 UNL     1       2.060  -2.603   4.486  1.00  0.00           H  
HETATM   82  H18 UNL     1       3.866  -4.249   2.620  1.00  0.00           H  
HETATM   83  H19 UNL     1       2.989  -2.730   2.157  1.00  0.00           H  
HETATM   84  H20 UNL     1       0.843  -3.744   2.856  1.00  0.00           H  
HETATM   85  H21 UNL     1       1.641  -5.287   3.220  1.00  0.00           H  
HETATM   86  H22 UNL     1       2.388  -5.522   0.873  1.00  0.00           H  
HETATM   87  H23 UNL     1       1.616  -3.965   0.490  1.00  0.00           H  
HETATM   88  H24 UNL     1      -0.555  -4.921   1.529  1.00  0.00           H  
HETATM   89  H25 UNL     1       0.322  -6.444   1.750  1.00  0.00           H  
HETATM   90  H26 UNL     1      -1.174  -6.582  -0.150  1.00  0.00           H  
HETATM   91  H27 UNL     1       0.520  -6.906  -0.568  1.00  0.00           H  
HETATM   92  H28 UNL     1      -0.695  -5.559  -2.273  1.00  0.00           H  
HETATM   93  H29 UNL     1       0.655  -4.594  -1.594  1.00  0.00           H  
HETATM   94  H30 UNL     1      -2.255  -4.442  -0.767  1.00  0.00           H  
HETATM   95  H31 UNL     1      -0.983  -3.445  -0.053  1.00  0.00           H  
HETATM   96  H32 UNL     1      -1.848  -3.474  -3.032  1.00  0.00           H  
HETATM   97  H33 UNL     1      -0.403  -2.636  -2.430  1.00  0.00           H  
HETATM   98  H34 UNL     1      -1.815  -1.237  -0.922  1.00  0.00           H  
HETATM   99  H35 UNL     1      -3.232  -2.205  -1.337  1.00  0.00           H  
HETATM  100  H36 UNL     1      -1.496  -0.642  -3.382  1.00  0.00           H  
HETATM  101  H37 UNL     1      -3.068  -1.423  -3.700  1.00  0.00           H  
HETATM  102  H38 UNL     1      -2.625   1.007  -1.931  1.00  0.00           H  
HETATM  103  H39 UNL     1      -3.380   0.921  -3.527  1.00  0.00           H  
HETATM  104  H40 UNL     1      -6.404  -1.642  -0.457  1.00  0.00           H  
HETATM  105  H41 UNL     1      -6.664  -2.572  -1.919  1.00  0.00           H  
HETATM  106  H42 UNL     1      -8.576  -1.148  -1.685  1.00  0.00           H  
HETATM  107  H43 UNL     1      -6.770   0.001  -3.840  1.00  0.00           H  
HETATM  108  H44 UNL     1      -8.572   0.046  -3.683  1.00  0.00           H  
HETATM  109  H45 UNL     1     -10.022  -2.163  -6.195  1.00  0.00           H  
HETATM  110  H46 UNL     1      -5.181  -1.993  -5.013  1.00  0.00           H  
HETATM  111  H47 UNL     1      -5.370  -0.633  -6.247  1.00  0.00           H  
HETATM  112  H48 UNL     1      -4.123  -3.360  -6.664  1.00  0.00           H  
HETATM  113  H49 UNL     1      -4.263  -2.044  -7.941  1.00  0.00           H  
HETATM  114  H50 UNL     1      -2.082  -2.235  -6.641  1.00  0.00           H  
HETATM  115  H51 UNL     1      -2.333  -0.238  -7.855  1.00  0.00           H  
HETATM  116  H52 UNL     1      -3.665   0.321  -6.733  1.00  0.00           H  
HETATM  117  H53 UNL     1      -1.988   0.155  -6.137  1.00  0.00           H  
HETATM  118  H54 UNL     1      -9.258   3.130  -0.808  1.00  0.00           H  
HETATM  119  H55 UNL     1      -9.458   2.412   0.776  1.00  0.00           H  
HETATM  120  H56 UNL     1      -6.854   3.726  -0.215  1.00  0.00           H  
HETATM  121  H57 UNL     1      -8.065   4.243   0.948  1.00  0.00           H  
HETATM  122  H58 UNL     1      -7.610   2.448   2.455  1.00  0.00           H  
HETATM  123  H59 UNL     1      -6.271   1.822   1.480  1.00  0.00           H  
HETATM  124  H60 UNL     1      -5.182   4.011   1.391  1.00  0.00           H  
HETATM  125  H61 UNL     1      -6.528   4.675   2.419  1.00  0.00           H  
HETATM  126  H62 UNL     1      -4.628   4.400   3.819  1.00  0.00           H  
HETATM  127  H63 UNL     1      -5.885   3.242   4.280  1.00  0.00           H  
HETATM  128  H64 UNL     1      -3.667   2.250   4.460  1.00  0.00           H  
HETATM  129  H65 UNL     1      -4.550   1.431   3.106  1.00  0.00           H  
HETATM  130  H66 UNL     1      -2.447   3.646   2.819  1.00  0.00           H  
HETATM  131  H67 UNL     1      -3.328   2.782   1.493  1.00  0.00           H  
HETATM  132  H68 UNL     1      -2.345   0.606   2.339  1.00  0.00           H  
HETATM  133  H69 UNL     1      -1.666   1.513   3.716  1.00  0.00           H  
HETATM  134  H70 UNL     1      -0.260   2.789   2.066  1.00  0.00           H  
HETATM  135  H71 UNL     1      -0.000   0.973   1.911  1.00  0.00           H  
HETATM  136  H72 UNL     1      -1.541   0.842   0.129  1.00  0.00           H  
HETATM  137  H73 UNL     1      -1.827   2.660   0.141  1.00  0.00           H  
HETATM  138  H74 UNL     1      -0.347   2.014  -1.697  1.00  0.00           H  
HETATM  139  H75 UNL     1       0.681   1.079  -0.618  1.00  0.00           H  
HETATM  140  H76 UNL     1       0.270   4.142  -0.596  1.00  0.00           H  
HETATM  141  H77 UNL     1       1.368   3.255   0.492  1.00  0.00           H  
HETATM  142  H78 UNL     1       3.980   3.273  -5.233  1.00  0.00           H  
HETATM  143  H79 UNL     1       2.549   4.368  -5.352  1.00  0.00           H  
HETATM  144  H80 UNL     1       5.394   4.957  -4.202  1.00  0.00           H  
HETATM  145  H81 UNL     1       4.746   5.528  -5.768  1.00  0.00           H  
HETATM  146  H82 UNL     1       4.855   7.296  -4.266  1.00  0.00           H  
HETATM  147  H83 UNL     1       3.115   6.963  -4.645  1.00  0.00           H  
HETATM  148  H84 UNL     1       2.738   6.227  -2.325  1.00  0.00           H  
HETATM  149  H85 UNL     1       3.593   7.749  -2.430  1.00  0.00           H  
HETATM  150  H86 UNL     1       5.365   5.299  -2.206  1.00  0.00           H  
HETATM  151  H87 UNL     1       4.374   5.743  -0.770  1.00  0.00           H  
HETATM  152  H88 UNL     1       5.468   6.964  -1.456  1.00  0.00           H  
HETATM  153  H89 UNL     1       4.778   2.297  -2.957  1.00  0.00           H  
HETATM  154  H90 UNL     1       2.775   1.671   0.422  1.00  0.00           H  
HETATM  155  H91 UNL     1       3.493   0.552  -0.792  1.00  0.00           H  
HETATM  156  H92 UNL     1       4.518   1.876  -0.033  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   68   69
CONECT    3    4   70   71
CONECT    4    5   72   73
CONECT    5    6   74   75
CONECT    6    7    7   64
CONECT    7    8   76
CONECT    8    9   10   10
CONECT    9   77   78   79
CONECT   10   11   64
CONECT   11   12   80   81
CONECT   12   13   82   83
CONECT   13   14   84   85
CONECT   14   15   86   87
CONECT   15   16   88   89
CONECT   16   17   90   91
CONECT   17   18   92   93
CONECT   18   19   94   95
CONECT   19   20   96   97
CONECT   20   21   98   99
CONECT   21   22  100  101
CONECT   22   23  102  103
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27  104  105
CONECT   27   28   38  106
CONECT   28   29  107  108
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32  109
CONECT   33   34
CONECT   34   35  110  111
CONECT   35   36  112  113
CONECT   36   37  114
CONECT   37  115  116  117
CONECT   38   39
CONECT   39   40   40   41
CONECT   41   42  118  119
CONECT   42   43  120  121
CONECT   43   44  122  123
CONECT   44   45  124  125
CONECT   45   46  126  127
CONECT   46   47  128  129
CONECT   47   48  130  131
CONECT   48   49  132  133
CONECT   49   50  134  135
CONECT   50   51  136  137
CONECT   51   52  138  139
CONECT   52   53  140  141
CONECT   53   54   62   62
CONECT   54   55
CONECT   55   56   61   61
CONECT   56   57  142  143
CONECT   57   58  144  145
CONECT   58   59  146  147
CONECT   59   60  148  149
CONECT   60  150  151  152
CONECT   61   62  153
CONECT   62   63
CONECT   63  154  155  156
END
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SMILES for HMDB0113806 (PE-NMe(13M5/13M5))

[H][C@@](COC(=O)CCCCCCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCC1=C(C)C=C(CCCCC)O1
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INCHI for HMDB0113806 (PE-NMe(13M5/13M5))

InChI=1S/C52H92NO10P/c1-6-8-26-32-46-40-44(3)49(61-46)34-28-22-18-14-10-12-16-20-24-30-36-51(54)58-42-48(43-60-64(56,57)59-39-38-53-5)63-52(55)37-31-25-21-17-13-11-15-19-23-29-35-50-45(4)41-47(62-50)33-27-9-7-2/h40-41,48,53H,6-39,42-43H2,1-5H3,(H,56,57)/t48-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[(2R)-2,3-Bis({[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy})propoxy][2-(methylamino)ethoxy]phosphinateGenerator
PE-NMe(MonoMe(13,5)/MonoMe(13,5))SMPDB
MMPE(13M5/13M5)SMPDB
MMPE(MonoMe(13,5)/MonoMe(13,5))SMPDB
monomethylphosphatidylethanolamineSMPDB
N-monomethylphosphatidylethanolamineSMPDB
phosphatidyl-N-methylethanolamineSMPDB
PE-NMe(13M5/13M5)SMPDB
Chemical FormulaC52H92NO10P
Average Molecular Weight922.279
Monoisotopic Molecular Weight921.645885164
IUPAC Name[(2R)-2,3-bis({[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy})propoxy][2-(methylamino)ethoxy]phosphinic acid
Traditional Name(2R)-2,3-bis({[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy})propoxy(2-(methylamino)ethoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCC1=C(C)C=C(CCCCC)O1
InChI Identifier
InChI=1S/C52H92NO10P/c1-6-8-26-32-46-40-44(3)49(61-46)34-28-22-18-14-10-12-16-20-24-30-36-51(54)58-42-48(43-60-64(56,57)59-39-38-53-5)63-52(55)37-31-25-21-17-13-11-15-19-23-29-35-50-45(4)41-47(62-50)33-27-9-7-2/h40-41,48,53H,6-39,42-43H2,1-5H3,(H,56,57)/t48-/m1/s1
InChI KeyZLGRJUKLFODTEX-QSCHNALKSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as monomethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N-methylphosphoethanolamine group, and at its C1 and C2 terminal atoms by an acyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct ParentMonomethylphosphatidylethanolamines
Alternative Parents
Substituents
  • Monomethylphosphatidylethanolamine
  • Furanoid fatty acid
  • Phosphoethanolamine
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Heteroaromatic compound
  • Furan
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Oxacycle
  • Secondary amine
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Secondary aliphatic amine
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP8.45ALOGPS
logP14.11ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)10.05ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area146.67 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity259.69 m³·mol⁻¹ChemAxon
Polarizability113.91 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+318.96431661259
DarkChem[M-H]-300.54831661259
DeepCCS[M+H]+312.34630932474
DeepCCS[M-H]-310.4830932474
DeepCCS[M-2H]-343.72130932474
DeepCCS[M+Na]+318.08730932474
AllCCS[M+H]+293.132859911
AllCCS[M+H-H2O]+293.232859911
AllCCS[M+NH4]+293.032859911
AllCCS[M+Na]+293.032859911
AllCCS[M-H]-287.132859911
AllCCS[M+Na-2H]-294.232859911
AllCCS[M+HCOO]-301.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.9.15 minutes32390414
Predicted by Siyang on May 30, 202236.5481 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.2 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5112.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid463.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid421.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid220.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1134.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1761.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1561.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)218.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid3742.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1305.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid3688.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1320.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid802.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate303.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA499.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.2 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(13M5/13M5) 10V, Positive-QTOFsplash10-05fr-3310000409-ebf502b98bcd444d43ec2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(13M5/13M5) 20V, Positive-QTOFsplash10-0pvi-9120103334-d6a6c91d66214d2527ea2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(13M5/13M5) 40V, Positive-QTOFsplash10-0a4i-9011000000-75cdff76b33282a7fb6b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(13M5/13M5) 10V, Negative-QTOFsplash10-0fmi-6600010039-debf67149f7b4b381b262021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(13M5/13M5) 20V, Negative-QTOFsplash10-004j-9705240002-4a11d1266ecb5dc6b2bd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(13M5/13M5) 40V, Negative-QTOFsplash10-004i-9001000000-e65784362b3971282ae32021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available