Hmdb loader

Showing metabocard for PE-NMe2(13D5/11D5) (HMDB0114697)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 02:25:41 UTC
Update Date2022-11-30 19:25:52 UTC
HMDB IDHMDB0114697
Secondary Accession NumbersNone
Metabolite Identification
Common NamePE-NMe2(13D5/11D5)
DescriptionPE-NMe2(13D5/11D5) is a dimethylphosphatidylethanolamine. It is a glycerophospholipid, and it is formed by sequential methylation of phosphatidylethanolamine as part of a mechanism for biosynthesis of phosphatidylcholine. Dimethylphosphatidylethanolamines 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-NMe2(13D5/11D5), in particular, consists of one chain of 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoic acid at the C-1 position and one chain of 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoic 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?1563873510
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0114697 (PE-NMe2(13D5/11D5))


  Mrv1652309091704252D          

 66 67  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0114697 (PE-NMe2(13D5/11D5))

HMDB0114697
     RDKit          3D
PE-NMe2(13D5/11D5)
159160  0  0  0  0  0  0  0  0999 V2000
  -14.7360    5.9888    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0289    4.6301    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6326    3.5409    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1776    3.6855   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6067    2.7089   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8342    1.3183   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9581    0.6007   -0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4208   -0.5789    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7416   -1.6503    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5920   -3.8238    0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0643    0.0283    1.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2343   -4.5980    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0114697 (PE-NMe2(13D5/11D5))


  Mrv1652309091704252D          

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M  END
> <DATABASE_ID>
HMDB0114697

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C53H94NO10P/c1-9-11-27-33-48-43(3)45(5)50(63-48)35-29-23-19-15-13-14-16-21-25-31-37-52(55)59-41-47(42-61-65(57,58)60-40-39-54(7)8)62-53(56)38-32-26-22-18-17-20-24-30-36-51-46(6)44(4)49(64-51)34-28-12-10-2/h47H,9-42H2,1-8H3,(H,57,58)/t47-/m1/s1

> <INCHI_KEY>
WNQRJYYMHVLRQQ-QZNUWAOFSA-N

> <FORMULA>
C53H94NO10P

> <MOLECULAR_WEIGHT>
936.306

> <EXACT_MASS>
935.661535229

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_POLARIZABILITY>
117.42657155400573

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy][2-(dimethylamino)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
8.34

> <JCHEM_LOGP>
14.37214117989408

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8560931486780508

> <JCHEM_PKA_STRONGEST_BASIC>
9.086822072543255

> <JCHEM_POLAR_SURFACE_AREA>
137.88000000000002

> <JCHEM_REFRACTIVITY>
265.86519999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy(2-(dimethylamino)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0114697 (PE-NMe2(13D5/11D5))

HMDB0114697
     RDKit          3D
PE-NMe2(13D5/11D5)
159160  0  0  0  0  0  0  0  0999 V2000
  -14.7360    5.9888    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0289    4.6301    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6326    3.5409    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1776    3.6855   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6067    2.7089   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8342    1.3183   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9581    0.6007   -0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4208   -0.5789    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7416   -1.6503    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2681   -2.7196    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5920   -3.8238    0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3821   -3.2883    1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3240   -2.7433    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1317   -2.2331    1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3284   -1.0704    2.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8003    0.1653    1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1433    0.8416    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8209    1.4113    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5329    0.7669    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643    0.0283    1.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238   -0.4551    1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -1.6747    1.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920    0.3907    1.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560    0.1842    1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281   -0.2285   -0.1224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3023   -1.5709   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   -2.0198   -1.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -3.5427   -2.1473 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.0527   -3.8735   -3.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -3.6596   -1.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -4.7076   -1.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896   -4.3516   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -5.3189   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -6.6717   -0.7445 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -7.2598   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586   -6.7408   -2.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6835   -0.3365    0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    0.4808   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    1.2883   -1.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930    0.4544   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    1.4242   -1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    1.5878   -1.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815    0.4805   -2.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9693   -0.7252   -1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4858   -0.6326   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8329   -0.0868    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1208    1.3262   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5945    1.6239    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9300    3.0466   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3501    3.2969   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3275    3.3368   -0.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4722    3.5757   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7582    3.6798   -1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6232    2.4524   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8955    1.2207   -1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7415   -0.0205   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0131   -0.1168    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2835    3.7076    0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3057    3.9860    2.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9256    3.5296    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2208    3.5788    2.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6995   -0.6785   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5825   -1.8514   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9496    0.5394   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1855    0.8485   -1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7020    6.3254    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7705    5.9910   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4408    6.7371    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0780    4.4697    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4130    4.5006    1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7876    2.5371    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2250    3.6252   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6322    3.6550    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9849    4.7314   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5077    2.8434   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0803    2.8646   -2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9456   -1.1855    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4669   -2.1543    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6512   -2.3168   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1667   -3.1634   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2718   -4.2644    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2343   -4.5980    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6364   -2.5516    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8829   -4.1452    2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8221   -1.9364   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0263   -3.5732   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8267   -3.0899    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284   -2.1434    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1910   -1.4115    2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5047   -0.9959    2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9293    0.0620    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8576    0.9330    2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3720    0.2677   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8557    1.7480    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7845    2.2873    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8136    2.0880   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460    1.6076    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    0.1383   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925    0.6776    2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5913   -0.9309    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -0.6252    1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    1.0824    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    0.5605   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -1.4403   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -2.3121    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505   -3.7041   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -4.1532   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038   -3.3767   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064   -5.0093   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610   -5.3534    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676   -7.1678   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   -8.3207   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058   -6.7368    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -6.7784   -2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116   -7.6956   -2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612   -5.9211   -2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752   -0.5652   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304    0.7379    0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    2.4361   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9543    1.1557   -2.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3867    2.1213   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    2.4164   -2.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6965    0.8498   -2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003    0.0700   -3.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1457   -1.4588   -1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8111   -1.3103   -2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0884   -0.1855    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2590    0.9724   -0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8151    1.4241    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6948    3.2032   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8791    0.5299    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1746   -1.1712    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9695    4.7953    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8643    3.0425    2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8172    4.3160    2.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2727    2.5673    2.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1604    3.7935    2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.0066    1.0394   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0114697 (PE-NMe2(13D5/11D5))

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      49.532   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      42.983   3.465   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.281  -3.822   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      39.706   2.768   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.996  -3.126   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.167   8.057   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.477   9.391   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      48.000   2.894   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.741   2.054   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      47.095   1.648   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.114   0.647   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.687   0.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.353  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.021  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.020   0.206   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.681   0.206   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.015  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.354   0.206   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.347  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.686  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.348   0.206   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.688  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.013   0.206   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.352   0.206   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.682  -0.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      45.563   1.809   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.583   0.486   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.022   0.206   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.019  -0.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.016   0.206   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      44.658   0.563   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.956  -0.921   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      39.355  -0.564   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.346   0.206   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.685   0.206   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.349  -0.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.477   6.724   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.707   5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.684  -0.564   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.350   1.746   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      42.356   2.058   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.345  -2.415   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      40.850   1.738   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.851  -2.095   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.350   0.206   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      43.126   0.724   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.425  -1.082   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      40.689   0.206   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.012  -0.564   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      23.351  -0.564   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.683   0.206   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      15.707   8.057   0.000  0.00  0.00           N+0
HETATM   55  O   UNK     0      23.351  -2.104   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      16.683   1.746   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      19.557   4.056   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      18.017   5.596   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      22.018   0.206   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      16.477   4.056   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      18.017   2.516   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      18.017  -0.564   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      42.096  -0.420   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       0.606   0.063   0.000  0.00  0.00           O+0
HETATM   65  P   UNK     0      18.017   4.056   0.000  0.00  0.00           P+0
HETATM   66  H   UNK     0      20.684   0.976   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   43                                                            
CONECT    4   44                                                            
CONECT    5   45                                                            
CONECT    6   46                                                            
CONECT    7   54                                                            
CONECT    8   54                                                            
CONECT    9    1   11                                                       
CONECT   10    2   12                                                       
CONECT   11    9   27                                                       
CONECT   12   10   28                                                       
CONECT   13   14   15                                                       
CONECT   14   13   16                                                       
CONECT   15   13   19                                                       
CONECT   16   14   21                                                       
CONECT   17   18   20                                                       
CONECT   18   17   22                                                       
CONECT   19   15   23                                                       
CONECT   20   17   24                                                       
CONECT   21   16   25                                                       
CONECT   22   18   26                                                       
CONECT   23   19   29                                                       
CONECT   24   20   30                                                       
CONECT   25   21   31                                                       
CONECT   26   22   32                                                       
CONECT   27   11   33                                                       
CONECT   28   12   34                                                       
CONECT   29   23   35                                                       
CONECT   30   24   36                                                       
CONECT   31   25   37                                                       
CONECT   32   26   38                                                       
CONECT   33   27   48                                                       
CONECT   34   28   49                                                       
CONECT   35   29   50                                                       
CONECT   36   30   51                                                       
CONECT   37   31   52                                                       
CONECT   38   32   53                                                       
CONECT   39   40   54                                                       
CONECT   40   39   60                                                       
CONECT   41   47   59                                                       
CONECT   42   47   61                                                       
CONECT   43    3   45   48                                                  
CONECT   44    4   46   49                                                  
CONECT   45    5   43   50                                                  
CONECT   46    6   44   51                                                  
CONECT   47   41   42   62   66                                             
CONECT   48   33   43   63                                                  
CONECT   49   34   44   64                                                  
CONECT   50   35   45   63                                                  
CONECT   51   36   46   64                                                  
CONECT   52   37   55   59                                                  
CONECT   53   38   56   62                                                  
CONECT   54    7    8   39                                                  
CONECT   55   52                                                            
CONECT   56   53                                                            
CONECT   57   65                                                            
CONECT   58   65                                                            
CONECT   59   41   52                                                       
CONECT   60   40   65                                                       
CONECT   61   42   65                                                       
CONECT   62   47   53                                                       
CONECT   63   48   50                                                       
CONECT   64   49   51                                                       
CONECT   65   57   58   60   61                                             
CONECT   66   47                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  134    0
END
Download

3D PDB for HMDB0114697 (PE-NMe2(13D5/11D5))

COMPND    HMDB0114697
HETATM    1  C1  UNL     1     -14.736   5.989   0.498  1.00  0.00           C  
HETATM    2  C2  UNL     1     -15.029   4.630   1.056  1.00  0.00           C  
HETATM    3  C3  UNL     1     -14.633   3.541   0.052  1.00  0.00           C  
HETATM    4  C4  UNL     1     -13.178   3.686  -0.209  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.607   2.709  -1.186  1.00  0.00           C  
HETATM    6  C6  UNL     1     -12.834   1.318  -0.725  1.00  0.00           C  
HETATM    7  O1  UNL     1     -11.958   0.601  -0.026  1.00  0.00           O  
HETATM    8  C7  UNL     1     -12.421  -0.579   0.252  1.00  0.00           C  
HETATM    9  C8  UNL     1     -11.742  -1.650   1.015  1.00  0.00           C  
HETATM   10  C9  UNL     1     -11.268  -2.720   0.055  1.00  0.00           C  
HETATM   11  C10 UNL     1     -10.592  -3.824   0.800  1.00  0.00           C  
HETATM   12  C11 UNL     1      -9.382  -3.288   1.523  1.00  0.00           C  
HETATM   13  C12 UNL     1      -8.324  -2.743   0.605  1.00  0.00           C  
HETATM   14  C13 UNL     1      -7.132  -2.233   1.344  1.00  0.00           C  
HETATM   15  C14 UNL     1      -7.328  -1.070   2.239  1.00  0.00           C  
HETATM   16  C15 UNL     1      -7.800   0.165   1.616  1.00  0.00           C  
HETATM   17  C16 UNL     1      -7.143   0.842   0.519  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.821   1.411   0.467  1.00  0.00           C  
HETATM   19  C18 UNL     1      -4.533   0.767   0.553  1.00  0.00           C  
HETATM   20  C19 UNL     1      -4.064   0.028   1.752  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.624  -0.455   1.508  1.00  0.00           C  
HETATM   22  O2  UNL     1      -2.470  -1.675   1.363  1.00  0.00           O  
HETATM   23  O3  UNL     1      -1.592   0.391   1.451  1.00  0.00           O  
HETATM   24  C21 UNL     1      -0.256   0.184   1.227  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.228  -0.229  -0.122  1.00  0.00           C  
HETATM   26  C23 UNL     1      -0.302  -1.571  -0.534  1.00  0.00           C  
HETATM   27  O4  UNL     1       0.358  -2.020  -1.711  1.00  0.00           O  
HETATM   28  P1  UNL     1      -0.241  -3.543  -2.147  1.00  0.00           P  
HETATM   29  O5  UNL     1       0.053  -3.873  -3.581  1.00  0.00           O  
HETATM   30  O6  UNL     1      -1.908  -3.660  -1.898  1.00  0.00           O  
HETATM   31  O7  UNL     1       0.547  -4.708  -1.172  1.00  0.00           O  
HETATM   32  C24 UNL     1       1.890  -4.352  -1.068  1.00  0.00           C  
HETATM   33  C25 UNL     1       2.663  -5.319  -0.230  1.00  0.00           C  
HETATM   34  N1  UNL     1       2.650  -6.672  -0.745  1.00  0.00           N  
HETATM   35  C26 UNL     1       1.325  -7.260  -0.642  1.00  0.00           C  
HETATM   36  C27 UNL     1       3.159  -6.741  -2.099  1.00  0.00           C  
HETATM   37  O8  UNL     1       1.683  -0.336   0.016  1.00  0.00           O  
HETATM   38  C28 UNL     1       2.475   0.481  -0.764  1.00  0.00           C  
HETATM   39  O9  UNL     1       1.876   1.288  -1.552  1.00  0.00           O  
HETATM   40  C29 UNL     1       3.993   0.454  -0.725  1.00  0.00           C  
HETATM   41  C30 UNL     1       4.479   1.424  -1.751  1.00  0.00           C  
HETATM   42  C31 UNL     1       5.925   1.588  -1.930  1.00  0.00           C  
HETATM   43  C32 UNL     1       6.781   0.481  -2.372  1.00  0.00           C  
HETATM   44  C33 UNL     1       6.969  -0.725  -1.564  1.00  0.00           C  
HETATM   45  C34 UNL     1       7.486  -0.633  -0.184  1.00  0.00           C  
HETATM   46  C35 UNL     1       8.833  -0.087   0.062  1.00  0.00           C  
HETATM   47  C36 UNL     1       9.121   1.326  -0.293  1.00  0.00           C  
HETATM   48  C37 UNL     1      10.594   1.624   0.044  1.00  0.00           C  
HETATM   49  C38 UNL     1      10.930   3.047  -0.322  1.00  0.00           C  
HETATM   50  C39 UNL     1      12.350   3.297  -0.014  1.00  0.00           C  
HETATM   51  O10 UNL     1      13.328   3.337  -0.908  1.00  0.00           O  
HETATM   52  C40 UNL     1      14.472   3.576  -0.340  1.00  0.00           C  
HETATM   53  C41 UNL     1      15.758   3.680  -1.074  1.00  0.00           C  
HETATM   54  C42 UNL     1      16.623   2.452  -0.877  1.00  0.00           C  
HETATM   55  C43 UNL     1      15.895   1.221  -1.372  1.00  0.00           C  
HETATM   56  C44 UNL     1      16.741  -0.020  -1.183  1.00  0.00           C  
HETATM   57  C45 UNL     1      17.013  -0.117   0.318  1.00  0.00           C  
HETATM   58  C46 UNL     1      14.284   3.708   0.998  1.00  0.00           C  
HETATM   59  C47 UNL     1      15.306   3.986   2.038  1.00  0.00           C  
HETATM   60  C48 UNL     1      12.926   3.530   1.210  1.00  0.00           C  
HETATM   61  C49 UNL     1      12.221   3.579   2.510  1.00  0.00           C  
HETATM   62  C50 UNL     1     -13.699  -0.678  -0.295  1.00  0.00           C  
HETATM   63  C51 UNL     1     -14.583  -1.851  -0.211  1.00  0.00           C  
HETATM   64  C52 UNL     1     -13.950   0.539  -0.916  1.00  0.00           C  
HETATM   65  C53 UNL     1     -15.185   0.849  -1.648  1.00  0.00           C  
HETATM   66  H1  UNL     1     -13.702   6.325   0.788  1.00  0.00           H  
HETATM   67  H2  UNL     1     -14.770   5.991  -0.593  1.00  0.00           H  
HETATM   68  H3  UNL     1     -15.441   6.737   0.968  1.00  0.00           H  
HETATM   69  H4  UNL     1     -16.078   4.470   1.332  1.00  0.00           H  
HETATM   70  H5  UNL     1     -14.413   4.501   1.978  1.00  0.00           H  
HETATM   71  H6  UNL     1     -14.788   2.537   0.540  1.00  0.00           H  
HETATM   72  H7  UNL     1     -15.225   3.625  -0.864  1.00  0.00           H  
HETATM   73  H8  UNL     1     -12.632   3.655   0.764  1.00  0.00           H  
HETATM   74  H9  UNL     1     -12.985   4.731  -0.589  1.00  0.00           H  
HETATM   75  H10 UNL     1     -11.508   2.843  -1.330  1.00  0.00           H  
HETATM   76  H11 UNL     1     -13.080   2.865  -2.181  1.00  0.00           H  
HETATM   77  H12 UNL     1     -10.946  -1.185   1.593  1.00  0.00           H  
HETATM   78  H13 UNL     1     -12.467  -2.154   1.709  1.00  0.00           H  
HETATM   79  H14 UNL     1     -10.651  -2.317  -0.747  1.00  0.00           H  
HETATM   80  H15 UNL     1     -12.167  -3.163  -0.437  1.00  0.00           H  
HETATM   81  H16 UNL     1     -11.272  -4.264   1.551  1.00  0.00           H  
HETATM   82  H17 UNL     1     -10.234  -4.598   0.077  1.00  0.00           H  
HETATM   83  H18 UNL     1      -9.636  -2.552   2.289  1.00  0.00           H  
HETATM   84  H19 UNL     1      -8.883  -4.145   2.078  1.00  0.00           H  
HETATM   85  H20 UNL     1      -8.822  -1.936  -0.001  1.00  0.00           H  
HETATM   86  H21 UNL     1      -8.026  -3.573  -0.089  1.00  0.00           H  
HETATM   87  H22 UNL     1      -6.827  -3.090   2.031  1.00  0.00           H  
HETATM   88  H23 UNL     1      -6.228  -2.143   0.686  1.00  0.00           H  
HETATM   89  H24 UNL     1      -8.191  -1.411   2.943  1.00  0.00           H  
HETATM   90  H25 UNL     1      -6.505  -0.996   2.970  1.00  0.00           H  
HETATM   91  H26 UNL     1      -8.929   0.062   1.405  1.00  0.00           H  
HETATM   92  H27 UNL     1      -7.858   0.933   2.479  1.00  0.00           H  
HETATM   93  H28 UNL     1      -7.372   0.268  -0.495  1.00  0.00           H  
HETATM   94  H29 UNL     1      -7.856   1.748   0.275  1.00  0.00           H  
HETATM   95  H30 UNL     1      -5.785   2.287   1.240  1.00  0.00           H  
HETATM   96  H31 UNL     1      -5.814   2.088  -0.496  1.00  0.00           H  
HETATM   97  H32 UNL     1      -3.746   1.608   0.417  1.00  0.00           H  
HETATM   98  H33 UNL     1      -4.277   0.138  -0.368  1.00  0.00           H  
HETATM   99  H34 UNL     1      -3.992   0.678   2.629  1.00  0.00           H  
HETATM  100  H35 UNL     1      -4.591  -0.931   1.922  1.00  0.00           H  
HETATM  101  H36 UNL     1       0.150  -0.625   1.935  1.00  0.00           H  
HETATM  102  H37 UNL     1       0.362   1.082   1.536  1.00  0.00           H  
HETATM  103  H38 UNL     1      -0.012   0.560  -0.861  1.00  0.00           H  
HETATM  104  H39 UNL     1      -1.366  -1.440  -0.851  1.00  0.00           H  
HETATM  105  H40 UNL     1      -0.108  -2.312   0.234  1.00  0.00           H  
HETATM  106  H41 UNL     1      -2.151  -3.704  -0.938  1.00  0.00           H  
HETATM  107  H42 UNL     1       2.335  -4.153  -2.053  1.00  0.00           H  
HETATM  108  H43 UNL     1       1.904  -3.377  -0.524  1.00  0.00           H  
HETATM  109  H44 UNL     1       3.706  -5.009  -0.052  1.00  0.00           H  
HETATM  110  H45 UNL     1       2.161  -5.353   0.773  1.00  0.00           H  
HETATM  111  H46 UNL     1       0.768  -7.168  -1.581  1.00  0.00           H  
HETATM  112  H47 UNL     1       1.437  -8.321  -0.311  1.00  0.00           H  
HETATM  113  H48 UNL     1       0.806  -6.737   0.189  1.00  0.00           H  
HETATM  114  H49 UNL     1       2.348  -6.778  -2.851  1.00  0.00           H  
HETATM  115  H50 UNL     1       3.712  -7.696  -2.195  1.00  0.00           H  
HETATM  116  H51 UNL     1       3.861  -5.921  -2.239  1.00  0.00           H  
HETATM  117  H52 UNL     1       4.275  -0.565  -0.992  1.00  0.00           H  
HETATM  118  H53 UNL     1       4.330   0.738   0.303  1.00  0.00           H  
HETATM  119  H54 UNL     1       3.986   2.436  -1.516  1.00  0.00           H  
HETATM  120  H55 UNL     1       3.954   1.156  -2.720  1.00  0.00           H  
HETATM  121  H56 UNL     1       6.387   2.121  -1.020  1.00  0.00           H  
HETATM  122  H57 UNL     1       6.065   2.416  -2.718  1.00  0.00           H  
HETATM  123  H58 UNL     1       7.697   0.850  -2.907  1.00  0.00           H  
HETATM  124  H59 UNL     1       6.200   0.070  -3.322  1.00  0.00           H  
HETATM  125  H60 UNL     1       6.146  -1.459  -1.641  1.00  0.00           H  
HETATM  126  H61 UNL     1       7.811  -1.310  -2.129  1.00  0.00           H  
HETATM  127  H62 UNL     1       6.753  -0.160   0.529  1.00  0.00           H  
HETATM  128  H63 UNL     1       7.514  -1.709   0.206  1.00  0.00           H  
HETATM  129  H64 UNL     1       9.088  -0.186   1.172  1.00  0.00           H  
HETATM  130  H65 UNL     1       9.641  -0.760  -0.393  1.00  0.00           H  
HETATM  131  H66 UNL     1       8.950   1.657  -1.302  1.00  0.00           H  
HETATM  132  H67 UNL     1       8.555   2.053   0.367  1.00  0.00           H  
HETATM  133  H68 UNL     1      11.259   0.972  -0.575  1.00  0.00           H  
HETATM  134  H69 UNL     1      10.815   1.424   1.093  1.00  0.00           H  
HETATM  135  H70 UNL     1      10.695   3.203  -1.400  1.00  0.00           H  
HETATM  136  H71 UNL     1      10.278   3.713   0.294  1.00  0.00           H  
HETATM  137  H72 UNL     1      15.602   3.841  -2.154  1.00  0.00           H  
HETATM  138  H73 UNL     1      16.349   4.577  -0.729  1.00  0.00           H  
HETATM  139  H74 UNL     1      16.947   2.322   0.171  1.00  0.00           H  
HETATM  140  H75 UNL     1      17.534   2.617  -1.515  1.00  0.00           H  
HETATM  141  H76 UNL     1      14.965   1.069  -0.783  1.00  0.00           H  
HETATM  142  H77 UNL     1      15.665   1.311  -2.438  1.00  0.00           H  
HETATM  143  H78 UNL     1      17.665  -0.003  -1.765  1.00  0.00           H  
HETATM  144  H79 UNL     1      16.160  -0.918  -1.464  1.00  0.00           H  
HETATM  145  H80 UNL     1      16.116   0.281   0.848  1.00  0.00           H  
HETATM  146  H81 UNL     1      17.879   0.530   0.526  1.00  0.00           H  
HETATM  147  H82 UNL     1      17.175  -1.171   0.620  1.00  0.00           H  
HETATM  148  H83 UNL     1      15.969   4.795   1.685  1.00  0.00           H  
HETATM  149  H84 UNL     1      15.864   3.043   2.253  1.00  0.00           H  
HETATM  150  H85 UNL     1      14.817   4.316   2.967  1.00  0.00           H  
HETATM  151  H86 UNL     1      12.273   2.567   2.998  1.00  0.00           H  
HETATM  152  H87 UNL     1      11.160   3.794   2.337  1.00  0.00           H  
HETATM  153  H88 UNL     1      12.672   4.364   3.158  1.00  0.00           H  
HETATM  154  H89 UNL     1     -15.646  -1.537  -0.072  1.00  0.00           H  
HETATM  155  H90 UNL     1     -14.254  -2.503   0.638  1.00  0.00           H  
HETATM  156  H91 UNL     1     -14.579  -2.463  -1.144  1.00  0.00           H  
HETATM  157  H92 UNL     1     -15.484  -0.033  -2.267  1.00  0.00           H  
HETATM  158  H93 UNL     1     -15.057   1.727  -2.305  1.00  0.00           H  
HETATM  159  H94 UNL     1     -16.007   1.039  -0.904  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   69   70
CONECT    3    4   71   72
CONECT    4    5   73   74
CONECT    5    6   75   76
CONECT    6    7   64   64
CONECT    7    8
CONECT    8    9   62   62
CONECT    9   10   77   78
CONECT   10   11   79   80
CONECT   11   12   81   82
CONECT   12   13   83   84
CONECT   13   14   85   86
CONECT   14   15   87   88
CONECT   15   16   89   90
CONECT   16   17   91   92
CONECT   17   18   93   94
CONECT   18   19   95   96
CONECT   19   20   97   98
CONECT   20   21   99  100
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25  101  102
CONECT   25   26   37  103
CONECT   26   27  104  105
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30  106
CONECT   31   32
CONECT   32   33  107  108
CONECT   33   34  109  110
CONECT   34   35   36
CONECT   35  111  112  113
CONECT   36  114  115  116
CONECT   37   38
CONECT   38   39   39   40
CONECT   40   41  117  118
CONECT   41   42  119  120
CONECT   42   43  121  122
CONECT   43   44  123  124
CONECT   44   45  125  126
CONECT   45   46  127  128
CONECT   46   47  129  130
CONECT   47   48  131  132
CONECT   48   49  133  134
CONECT   49   50  135  136
CONECT   50   51   60   60
CONECT   51   52
CONECT   52   53   58   58
CONECT   53   54  137  138
CONECT   54   55  139  140
CONECT   55   56  141  142
CONECT   56   57  143  144
CONECT   57  145  146  147
CONECT   58   59   60
CONECT   59  148  149  150
CONECT   60   61
CONECT   61  151  152  153
CONECT   62   63   64
CONECT   63  154  155  156
CONECT   64   65
CONECT   65  157  158  159
END
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SMILES for HMDB0114697 (PE-NMe2(13D5/11D5))

[H][C@@](COC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1
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INCHI for HMDB0114697 (PE-NMe2(13D5/11D5))

InChI=1S/C53H94NO10P/c1-9-11-27-33-48-43(3)45(5)50(63-48)35-29-23-19-15-13-14-16-21-25-31-37-52(55)59-41-47(42-61-65(57,58)60-40-39-54(7)8)62-53(56)38-32-26-22-18-17-20-24-30-36-51-46(6)44(4)49(64-51)34-28-12-10-2/h47H,9-42H2,1-8H3,(H,57,58)/t47-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[(2R)-3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy][2-(dimethylamino)ethoxy]phosphinateGenerator
PE-NMe2(DiMe(13,5)/DiMe(11,5))SMPDB
DMPE(13D5/11D5)SMPDB
DMPE(DiMe(13,5)/DiMe(11,5))SMPDB
dimethylphosphatidylethanolamineSMPDB
N-dimethylphosphatidylethanolamineSMPDB
phosphatidyl-N-dimethylethanolamineSMPDB
phosphatidyl-N,N-dimethylethanolamineSMPDB
PE-NMe2(13D5/11D5)SMPDB
Chemical FormulaC53H94NO10P
Average Molecular Weight936.306
Monoisotopic Molecular Weight935.661535229
IUPAC Name[(2R)-3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy][2-(dimethylamino)ethoxy]phosphinic acid
Traditional Name(2R)-3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy(2-(dimethylamino)ethoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1
InChI Identifier
InChI=1S/C53H94NO10P/c1-9-11-27-33-48-43(3)45(5)50(63-48)35-29-23-19-15-13-14-16-21-25-31-37-52(55)59-41-47(42-61-65(57,58)60-40-39-54(7)8)62-53(56)38-32-26-22-18-17-20-24-30-36-51-46(6)44(4)49(64-51)34-28-12-10-2/h47H,9-42H2,1-8H3,(H,57,58)/t47-/m1/s1
InChI KeyWNQRJYYMHVLRQQ-QZNUWAOFSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as dimethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N,N-dimethylphosphoethanolamine 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 ParentDimethylphosphatidylethanolamines
Alternative Parents
Substituents
  • Dimethylphosphatidylethanolamine
  • 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
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Tertiary amine
  • Tertiary aliphatic amine
  • Oxacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • 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
logP8.34ALOGPS
logP14.37ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)9.09ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area137.88 ŲChemAxon
Rotatable Bond Count44ChemAxon
Refractivity265.87 m³·mol⁻¹ChemAxon
Polarizability117.43 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]+321.09831661259
DarkChem[M-H]-310.85831661259
DeepCCS[M+H]+311.2530932474
DeepCCS[M-H]-309.42530932474
DeepCCS[M-2H]-342.68630932474
DeepCCS[M+Na]+316.85630932474
AllCCS[M+H]+308.732859911
AllCCS[M+H-H2O]+309.032859911
AllCCS[M+NH4]+308.332859911
AllCCS[M+Na]+308.232859911
AllCCS[M-H]-278.432859911
AllCCS[M+Na-2H]-285.832859911
AllCCS[M+HCOO]-293.932859911

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, 2022.8.3 minutes32390414
Predicted by Siyang on May 30, 202234.4292 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.13 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4694.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid373.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid413.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid200.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1089.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1695.9 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 Acid1754.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)208.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid3719.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1294.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid3841.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1249.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid813.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate247.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA354.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(13D5/11D5) 10V, Positive-QTOFsplash10-000i-2210000509-a1e797211d0951c5f4332021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(13D5/11D5) 20V, Positive-QTOFsplash10-00di-9401001463-4bda0ba1ff7d07e50b222021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(13D5/11D5) 40V, Positive-QTOFsplash10-00di-9002000000-0f2d630c276997642c632021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(13D5/11D5) 10V, Negative-QTOFsplash10-00lr-3400010019-31a516ed6bed6d63e7002021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(13D5/11D5) 20V, Negative-QTOFsplash10-057j-7329110101-b617d6bc04359b10626a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(13D5/11D5) 40V, Negative-QTOFsplash10-004i-9111000000-62895fae626c51f128412021-09-24Wishart 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