Hmdb loader

Showing metabocard for PE-NMe2(13D5/9D5) (HMDB0114703)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 02:26:35 UTC
Update Date2022-11-30 19:25:52 UTC
HMDB IDHMDB0114703
Secondary Accession NumbersNone
Metabolite Identification
Common NamePE-NMe2(13D5/9D5)
DescriptionPE-NMe2(13D5/9D5) 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(13D5/9D5), 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 9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoic 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 HMDB0114703 (PE-NMe2(13D5/9D5))


  Mrv1652309091704262D          

 64 65  0  0  1  0            999 V2000
   25.1058    1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602    1.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5976    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8420    1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3978    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2853    1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397    1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3675   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7965   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6531    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5109    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9853    4.3164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6518    0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 45 64  1  6  0  0  0
M  END
Download

3D MOL for HMDB0114703 (PE-NMe2(13D5/9D5))

HMDB0114703
     RDKit          3D
PE-NMe2(13D5/9D5)
153154  0  0  0  0  0  0  0  0999 V2000
    9.1529   -1.5564    2.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962   -1.9976    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674   -3.1705    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3175   -3.6094   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9219   -2.5846   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298   -2.0999   -1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955   -0.9777   -0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -0.8939   -0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131    0.2339   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.1169    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    1.0851    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    0.8352    2.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718    2.1059    3.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    1.9613    4.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    1.6683    5.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    2.5553    6.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658    3.3702    5.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274    4.6445    5.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529    5.3033    4.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    6.6262    3.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    6.9070    2.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    8.1469    2.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928    6.0845    2.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708    6.6732    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437    5.8279    0.1537 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.1909    5.7981   -1.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6148    3.3407   -0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8962    1.9450    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126    0.8511    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416   -0.2565   -0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530   -1.3859   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -2.4155   -1.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327   -3.6063   -2.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235   -4.5834   -3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5350   -4.7000   -2.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4580   -5.3049   -2.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9439   -5.1841   -2.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5374   -6.3897   -3.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9969   -6.5644   -4.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2963   -5.3677   -5.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7372   -5.5881   -6.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8396   -6.1400   -1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666   -7.0530   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712   -5.9777   -1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -6.6943   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470   -2.0723   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -2.4583   -1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428   -2.8311   -1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263   -4.1801   -2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2730   -0.9187    3.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1419   -2.4905    3.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1107   -1.0241    3.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429   -2.2567    1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9211   -1.1394    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740   -2.9514    1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6745   -4.0179    1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7170   -4.5235   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3828   -3.9005   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -3.0767   -2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5922   -1.6980   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    1.1490    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287    0.4443   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426   -0.3144    1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -0.9765    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    1.8900    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    1.3552    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044    0.6187    3.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785   -0.0090    2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    2.1384    2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    2.9234    2.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    1.2652    4.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    2.9600    4.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    0.6458    5.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    1.3388    6.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    1.9125    7.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197    3.2250    7.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    3.7400    6.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0114703 (PE-NMe2(13D5/9D5))


  Mrv1652309091704262D          

 64 65  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0114703

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCC1=C(C)C(C)=C(CCCCC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C51H90NO10P/c1-9-11-25-31-46-41(3)43(5)48(61-46)33-27-21-17-15-13-14-16-18-23-29-35-50(53)57-39-45(40-59-63(55,56)58-38-37-52(7)8)60-51(54)36-30-24-20-19-22-28-34-49-44(6)42(4)47(62-49)32-26-12-10-2/h45H,9-40H2,1-8H3,(H,55,56)/t45-/m1/s1

> <INCHI_KEY>
GIWLXYYZHJAHIB-WBVITSLISA-N

> <FORMULA>
C51H90NO10P

> <MOLECULAR_WEIGHT>
908.252

> <EXACT_MASS>
907.6302351

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
111.70494805565859

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy][2-(dimethylamino)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
8.10

> <JCHEM_LOGP>
13.48300384989411

> <ALOGPS_LOGS>
-5.57

> <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>
256.6632000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy(2-(dimethylamino)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0114703 (PE-NMe2(13D5/9D5))

HMDB0114703
     RDKit          3D
PE-NMe2(13D5/9D5)
153154  0  0  0  0  0  0  0  0999 V2000
    9.1529   -1.5564    2.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962   -1.9976    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674   -3.1705    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3175   -3.6094   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9219   -2.5846   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298   -2.0999   -1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955   -0.9777   -0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -0.8939   -0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131    0.2339   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.1169    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    1.0851    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    0.8352    2.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718    2.1059    3.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    1.9613    4.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    1.6683    5.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    2.5553    6.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658    3.3702    5.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274    4.6445    5.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529    5.3033    4.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    6.6262    3.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    6.9070    2.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    8.1469    2.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928    6.0845    2.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708    6.6732    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437    5.8279    0.1537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5883    6.7059   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1909    5.7981   -1.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    6.3871   -3.1597 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8175    7.6222   -2.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    6.7733   -4.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482    5.1358   -3.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978    5.5352   -4.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193    4.2259   -4.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609    3.5640   -3.7209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8238    2.3279   -3.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0455    4.4425   -2.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    5.1492    0.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351    3.8580    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148    3.3407   -0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    3.1453    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962    1.9450    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126    0.8511    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416   -0.2565   -0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530   -1.3859   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -2.4155   -1.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327   -3.6063   -2.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235   -4.5834   -3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196   -5.0607   -2.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5350   -4.7000   -2.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4580   -5.3049   -2.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9439   -5.1841   -2.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5374   -6.3897   -3.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9969   -6.5644   -4.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2963   -5.3677   -5.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7372   -5.5881   -6.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8396   -6.1400   -1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666   -7.0530   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712   -5.9777   -1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -6.6943   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470   -2.0723   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -2.4583   -1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428   -2.8311   -1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263   -4.1801   -2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2730   -0.9187    3.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1419   -2.4905    3.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1107   -1.0241    3.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429   -2.2567    1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9211   -1.1394    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740   -2.9514    1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6745   -4.0179    1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7170   -4.5235   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3828   -3.9005   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -3.0767   -2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5922   -1.6980   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    1.1490    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287    0.4443   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426   -0.3144    1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -0.9765    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    1.8900    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    1.3552    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044    0.6187    3.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785   -0.0090    2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    2.1384    2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    2.9234    2.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    1.2652    4.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    2.9600    4.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    0.6458    5.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    1.3388    6.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    1.9125    7.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197    3.2250    7.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    3.7400    6.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331    2.7782    5.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    5.2971    5.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801    4.5221    4.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586    4.5992    3.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349    5.4377    5.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    6.9759    3.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    7.3594    4.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149    7.0863    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250    7.5902    1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058    5.1018   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839    7.5069   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    7.1229   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556    5.9233   -4.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853    5.9816   -5.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6915    6.2147   -4.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6080    4.4652   -5.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502    3.5674   -5.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6206    2.3677   -4.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3318    1.9890   -3.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36114  1  0
 40115  1  0
 40116  1  0
 41117  1  0
 41118  1  0
 42119  1  0
 42120  1  0
 43121  1  0
 43122  1  0
 44123  1  0
 44124  1  0
 45125  1  0
 45126  1  0
 46127  1  0
 46128  1  0
 47129  1  0
 47130  1  0
 51131  1  0
 51132  1  0
 52133  1  0
 52134  1  0
 53135  1  0
 53136  1  0
 54137  1  0
 54138  1  0
 55139  1  0
 55140  1  0
 55141  1  0
 57142  1  0
 57143  1  0
 57144  1  0
 59145  1  0
 59146  1  0
 59147  1  0
 61148  1  0
 61149  1  0
 61150  1  0
 63151  1  0
 63152  1  0
 63153  1  0
M  END
Download

PDB for HMDB0114703 (PE-NMe2(13D5/9D5))

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      46.864   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      40.315   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      37.038   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      11.499   8.057   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.809   9.391   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      45.333   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      44.427   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      30.020   0.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.686  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.353  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.352   0.206   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.687   0.206   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.019  -0.564   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       8.681   0.206   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.021  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.013   0.206   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.685   0.206   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.015  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.896   1.809   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.583   0.486   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.354   0.206   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.351  -0.564   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.348   0.206   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.991   0.563   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.956  -0.921   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.688  -0.564   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.346   0.206   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.018   0.206   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.682  -0.564   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.809   6.724   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.039   5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.017  -0.564   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.683   1.746   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      39.689   2.058   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.345  -2.415   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      38.183   1.738   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.851  -2.095   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.683   0.206   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      40.459   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      38.022   0.206   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.012  -0.564   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.684  -0.564   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.016   0.206   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      13.039   8.057   0.000  0.00  0.00           N+0
HETATM   53  O   UNK     0      20.684  -2.104   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      14.016   1.746   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      16.889   4.056   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      15.349   5.596   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      19.350   0.206   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      13.809   4.056   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      15.349   2.516   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      15.349  -0.564   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      39.429  -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  P   UNK     0      15.349   4.056   0.000  0.00  0.00           P+0
HETATM   64  H   UNK     0      18.017   0.976   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   41                                                            
CONECT    4   42                                                            
CONECT    5   43                                                            
CONECT    6   44                                                            
CONECT    7   52                                                            
CONECT    8   52                                                            
CONECT    9    1   11                                                       
CONECT   10    2   12                                                       
CONECT   11    9   25                                                       
CONECT   12   10   26                                                       
CONECT   13   14   15                                                       
CONECT   14   13   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   21                                                       
CONECT   18   16   23                                                       
CONECT   19   20   22                                                       
CONECT   20   19   24                                                       
CONECT   21   17   27                                                       
CONECT   22   19   28                                                       
CONECT   23   18   29                                                       
CONECT   24   20   30                                                       
CONECT   25   11   31                                                       
CONECT   26   12   32                                                       
CONECT   27   21   33                                                       
CONECT   28   22   34                                                       
CONECT   29   23   35                                                       
CONECT   30   24   36                                                       
CONECT   31   25   46                                                       
CONECT   32   26   47                                                       
CONECT   33   27   48                                                       
CONECT   34   28   49                                                       
CONECT   35   29   50                                                       
CONECT   36   30   51                                                       
CONECT   37   38   52                                                       
CONECT   38   37   58                                                       
CONECT   39   45   57                                                       
CONECT   40   45   59                                                       
CONECT   41    3   43   46                                                  
CONECT   42    4   44   47                                                  
CONECT   43    5   41   48                                                  
CONECT   44    6   42   49                                                  
CONECT   45   39   40   60   64                                             
CONECT   46   31   41   61                                                  
CONECT   47   32   42   62                                                  
CONECT   48   33   43   61                                                  
CONECT   49   34   44   62                                                  
CONECT   50   35   53   57                                                  
CONECT   51   36   54   60                                                  
CONECT   52    7    8   37                                                  
CONECT   53   50                                                            
CONECT   54   51                                                            
CONECT   55   63                                                            
CONECT   56   63                                                            
CONECT   57   39   50                                                       
CONECT   58   38   63                                                       
CONECT   59   40   63                                                       
CONECT   60   45   51                                                       
CONECT   61   46   48                                                       
CONECT   62   47   49                                                       
CONECT   63   55   56   58   59                                             
CONECT   64   45                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  130    0
END
Download

3D PDB for HMDB0114703 (PE-NMe2(13D5/9D5))

COMPND    HMDB0114703
HETATM    1  C1  UNL     1       9.153  -1.556   2.901  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.196  -1.998   1.452  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.267  -3.170   1.217  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.318  -3.609  -0.209  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.922  -2.585  -1.213  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.530  -2.100  -1.061  1.00  0.00           C  
HETATM    7  O1  UNL     1       6.095  -0.978  -0.560  1.00  0.00           O  
HETATM    8  C7  UNL     1       4.794  -0.894  -0.592  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.913   0.234  -0.115  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.201  -0.117   1.174  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.353   1.085   1.548  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.573   0.835   2.817  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.772   2.106   3.100  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.049   1.961   4.333  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.635   1.668   5.588  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.473   2.555   6.357  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.566   3.370   5.815  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.127   4.645   5.104  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.353   5.303   4.564  1.00  0.00           C  
HETATM   20  C19 UNL     1       3.218   6.626   3.947  1.00  0.00           C  
HETATM   21  C20 UNL     1       2.397   6.907   2.826  1.00  0.00           C  
HETATM   22  O2  UNL     1       2.378   8.147   2.414  1.00  0.00           O  
HETATM   23  O3  UNL     1       1.593   6.085   2.067  1.00  0.00           O  
HETATM   24  C21 UNL     1       0.871   6.673   0.970  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.044   5.828   0.154  1.00  0.00           C  
HETATM   26  C23 UNL     1      -0.588   6.706  -1.006  1.00  0.00           C  
HETATM   27  O4  UNL     1      -1.191   5.798  -1.826  1.00  0.00           O  
HETATM   28  P1  UNL     1      -1.985   6.387  -3.160  1.00  0.00           P  
HETATM   29  O5  UNL     1      -2.817   7.622  -2.831  1.00  0.00           O  
HETATM   30  O6  UNL     1      -0.866   6.773  -4.382  1.00  0.00           O  
HETATM   31  O7  UNL     1      -2.948   5.136  -3.760  1.00  0.00           O  
HETATM   32  C24 UNL     1      -3.998   5.535  -4.543  1.00  0.00           C  
HETATM   33  C25 UNL     1      -4.719   4.226  -4.939  1.00  0.00           C  
HETATM   34  N1  UNL     1      -5.161   3.564  -3.721  1.00  0.00           N  
HETATM   35  C26 UNL     1      -5.824   2.328  -3.999  1.00  0.00           C  
HETATM   36  C27 UNL     1      -6.046   4.442  -2.968  1.00  0.00           C  
HETATM   37  O8  UNL     1      -1.027   5.149   0.757  1.00  0.00           O  
HETATM   38  C28 UNL     1      -1.335   3.858   0.376  1.00  0.00           C  
HETATM   39  O9  UNL     1      -0.615   3.341  -0.507  1.00  0.00           O  
HETATM   40  C29 UNL     1      -2.458   3.145   0.975  1.00  0.00           C  
HETATM   41  C30 UNL     1      -2.896   1.945   0.214  1.00  0.00           C  
HETATM   42  C31 UNL     1      -1.913   0.851   0.030  1.00  0.00           C  
HETATM   43  C32 UNL     1      -2.542  -0.256  -0.837  1.00  0.00           C  
HETATM   44  C33 UNL     1      -1.553  -1.386  -1.037  1.00  0.00           C  
HETATM   45  C34 UNL     1      -2.210  -2.415  -1.936  1.00  0.00           C  
HETATM   46  C35 UNL     1      -1.333  -3.606  -2.190  1.00  0.00           C  
HETATM   47  C36 UNL     1      -2.023  -4.583  -3.126  1.00  0.00           C  
HETATM   48  C37 UNL     1      -3.320  -5.061  -2.590  1.00  0.00           C  
HETATM   49  O10 UNL     1      -4.535  -4.700  -2.968  1.00  0.00           O  
HETATM   50  C38 UNL     1      -5.458  -5.305  -2.298  1.00  0.00           C  
HETATM   51  C39 UNL     1      -6.944  -5.184  -2.410  1.00  0.00           C  
HETATM   52  C40 UNL     1      -7.537  -6.390  -3.107  1.00  0.00           C  
HETATM   53  C41 UNL     1      -6.997  -6.564  -4.507  1.00  0.00           C  
HETATM   54  C42 UNL     1      -7.296  -5.368  -5.372  1.00  0.00           C  
HETATM   55  C43 UNL     1      -6.737  -5.588  -6.768  1.00  0.00           C  
HETATM   56  C44 UNL     1      -4.840  -6.140  -1.395  1.00  0.00           C  
HETATM   57  C45 UNL     1      -5.467  -7.053  -0.388  1.00  0.00           C  
HETATM   58  C46 UNL     1      -3.471  -5.978  -1.589  1.00  0.00           C  
HETATM   59  C47 UNL     1      -2.394  -6.694  -0.819  1.00  0.00           C  
HETATM   60  C48 UNL     1       4.347  -2.072  -1.168  1.00  0.00           C  
HETATM   61  C49 UNL     1       2.933  -2.458  -1.423  1.00  0.00           C  
HETATM   62  C50 UNL     1       5.443  -2.831  -1.462  1.00  0.00           C  
HETATM   63  C51 UNL     1       5.426  -4.180  -2.095  1.00  0.00           C  
HETATM   64  H1  UNL     1       8.273  -0.919   3.076  1.00  0.00           H  
HETATM   65  H2  UNL     1       9.142  -2.491   3.538  1.00  0.00           H  
HETATM   66  H3  UNL     1      10.111  -1.024   3.107  1.00  0.00           H  
HETATM   67  H4  UNL     1      10.243  -2.257   1.208  1.00  0.00           H  
HETATM   68  H5  UNL     1       8.921  -1.139   0.795  1.00  0.00           H  
HETATM   69  H6  UNL     1       7.274  -2.951   1.607  1.00  0.00           H  
HETATM   70  H7  UNL     1       8.675  -4.018   1.831  1.00  0.00           H  
HETATM   71  H8  UNL     1       7.717  -4.523  -0.402  1.00  0.00           H  
HETATM   72  H9  UNL     1       9.383  -3.901  -0.441  1.00  0.00           H  
HETATM   73  H10 UNL     1       7.986  -3.077  -2.218  1.00  0.00           H  
HETATM   74  H11 UNL     1       8.592  -1.698  -1.258  1.00  0.00           H  
HETATM   75  H12 UNL     1       4.532   1.149   0.057  1.00  0.00           H  
HETATM   76  H13 UNL     1       3.229   0.444  -0.938  1.00  0.00           H  
HETATM   77  H14 UNL     1       3.943  -0.314   1.978  1.00  0.00           H  
HETATM   78  H15 UNL     1       2.546  -0.976   1.017  1.00  0.00           H  
HETATM   79  H16 UNL     1       3.098   1.890   1.799  1.00  0.00           H  
HETATM   80  H17 UNL     1       1.733   1.355   0.686  1.00  0.00           H  
HETATM   81  H18 UNL     1       2.304   0.619   3.620  1.00  0.00           H  
HETATM   82  H19 UNL     1       0.878  -0.009   2.627  1.00  0.00           H  
HETATM   83  H20 UNL     1       0.028   2.138   2.244  1.00  0.00           H  
HETATM   84  H21 UNL     1       1.426   2.923   2.962  1.00  0.00           H  
HETATM   85  H22 UNL     1      -0.891   1.265   4.116  1.00  0.00           H  
HETATM   86  H23 UNL     1      -0.577   2.960   4.463  1.00  0.00           H  
HETATM   87  H24 UNL     1       1.175   0.646   5.527  1.00  0.00           H  
HETATM   88  H25 UNL     1      -0.221   1.339   6.313  1.00  0.00           H  
HETATM   89  H26 UNL     1       1.968   1.913   7.189  1.00  0.00           H  
HETATM   90  H27 UNL     1       0.820   3.225   7.061  1.00  0.00           H  
HETATM   91  H28 UNL     1       3.283   3.740   6.612  1.00  0.00           H  
HETATM   92  H29 UNL     1       3.233   2.778   5.141  1.00  0.00           H  
HETATM   93  H30 UNL     1       1.730   5.297   5.979  1.00  0.00           H  
HETATM   94  H31 UNL     1       1.280   4.522   4.474  1.00  0.00           H  
HETATM   95  H32 UNL     1       3.959   4.599   3.924  1.00  0.00           H  
HETATM   96  H33 UNL     1       4.035   5.438   5.469  1.00  0.00           H  
HETATM   97  H34 UNL     1       4.313   6.976   3.767  1.00  0.00           H  
HETATM   98  H35 UNL     1       2.955   7.359   4.802  1.00  0.00           H  
HETATM   99  H36 UNL     1       1.715   7.086   0.323  1.00  0.00           H  
HETATM  100  H37 UNL     1       0.325   7.590   1.354  1.00  0.00           H  
HETATM  101  H38 UNL     1       0.606   5.102  -0.462  1.00  0.00           H  
HETATM  102  H39 UNL     1      -1.184   7.507  -0.596  1.00  0.00           H  
HETATM  103  H40 UNL     1       0.298   7.123  -1.508  1.00  0.00           H  
HETATM  104  H41 UNL     1      -0.656   5.923  -4.866  1.00  0.00           H  
HETATM  105  H42 UNL     1      -3.585   5.982  -5.483  1.00  0.00           H  
HETATM  106  H43 UNL     1      -4.691   6.215  -4.037  1.00  0.00           H  
HETATM  107  H44 UNL     1      -5.608   4.465  -5.529  1.00  0.00           H  
HETATM  108  H45 UNL     1      -4.050   3.567  -5.505  1.00  0.00           H  
HETATM  109  H46 UNL     1      -6.621   2.368  -4.745  1.00  0.00           H  
HETATM  110  H47 UNL     1      -6.332   1.989  -3.049  1.00  0.00           H  
HETATM  111  H48 UNL     1      -5.118   1.512  -4.261  1.00  0.00           H  
HETATM  112  H49 UNL     1      -6.646   3.770  -2.317  1.00  0.00           H  
HETATM  113  H50 UNL     1      -5.459   5.145  -2.365  1.00  0.00           H  
HETATM  114  H51 UNL     1      -6.745   4.950  -3.667  1.00  0.00           H  
HETATM  115  H52 UNL     1      -2.234   2.863   2.034  1.00  0.00           H  
HETATM  116  H53 UNL     1      -3.357   3.816   1.054  1.00  0.00           H  
HETATM  117  H54 UNL     1      -3.762   1.502   0.794  1.00  0.00           H  
HETATM  118  H55 UNL     1      -3.387   2.238  -0.759  1.00  0.00           H  
HETATM  119  H56 UNL     1      -1.654   0.392   1.028  1.00  0.00           H  
HETATM  120  H57 UNL     1      -0.971   1.090  -0.456  1.00  0.00           H  
HETATM  121  H58 UNL     1      -2.910   0.135  -1.785  1.00  0.00           H  
HETATM  122  H59 UNL     1      -3.392  -0.662  -0.258  1.00  0.00           H  
HETATM  123  H60 UNL     1      -0.594  -1.060  -1.473  1.00  0.00           H  
HETATM  124  H61 UNL     1      -1.321  -1.865  -0.053  1.00  0.00           H  
HETATM  125  H62 UNL     1      -3.151  -2.771  -1.483  1.00  0.00           H  
HETATM  126  H63 UNL     1      -2.480  -1.960  -2.902  1.00  0.00           H  
HETATM  127  H64 UNL     1      -0.382  -3.310  -2.682  1.00  0.00           H  
HETATM  128  H65 UNL     1      -1.044  -4.134  -1.263  1.00  0.00           H  
HETATM  129  H66 UNL     1      -2.146  -4.129  -4.143  1.00  0.00           H  
HETATM  130  H67 UNL     1      -1.354  -5.471  -3.248  1.00  0.00           H  
HETATM  131  H68 UNL     1      -7.186  -4.241  -2.950  1.00  0.00           H  
HETATM  132  H69 UNL     1      -7.364  -5.121  -1.402  1.00  0.00           H  
HETATM  133  H70 UNL     1      -7.333  -7.287  -2.478  1.00  0.00           H  
HETATM  134  H71 UNL     1      -8.633  -6.315  -3.193  1.00  0.00           H  
HETATM  135  H72 UNL     1      -7.534  -7.447  -4.940  1.00  0.00           H  
HETATM  136  H73 UNL     1      -5.898  -6.721  -4.506  1.00  0.00           H  
HETATM  137  H74 UNL     1      -6.868  -4.430  -4.966  1.00  0.00           H  
HETATM  138  H75 UNL     1      -8.383  -5.201  -5.491  1.00  0.00           H  
HETATM  139  H76 UNL     1      -5.836  -6.224  -6.722  1.00  0.00           H  
HETATM  140  H77 UNL     1      -6.555  -4.601  -7.216  1.00  0.00           H  
HETATM  141  H78 UNL     1      -7.498  -6.091  -7.396  1.00  0.00           H  
HETATM  142  H79 UNL     1      -4.963  -6.976   0.590  1.00  0.00           H  
HETATM  143  H80 UNL     1      -6.518  -6.806  -0.252  1.00  0.00           H  
HETATM  144  H81 UNL     1      -5.369  -8.105  -0.717  1.00  0.00           H  
HETATM  145  H82 UNL     1      -1.580  -6.960  -1.524  1.00  0.00           H  
HETATM  146  H83 UNL     1      -1.967  -5.999  -0.051  1.00  0.00           H  
HETATM  147  H84 UNL     1      -2.783  -7.606  -0.354  1.00  0.00           H  
HETATM  148  H85 UNL     1       2.218  -1.643  -1.259  1.00  0.00           H  
HETATM  149  H86 UNL     1       2.787  -2.786  -2.481  1.00  0.00           H  
HETATM  150  H87 UNL     1       2.683  -3.364  -0.799  1.00  0.00           H  
HETATM  151  H88 UNL     1       4.675  -4.120  -2.937  1.00  0.00           H  
HETATM  152  H89 UNL     1       6.443  -4.431  -2.444  1.00  0.00           H  
HETATM  153  H90 UNL     1       5.043  -4.922  -1.356  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   67   68
CONECT    3    4   69   70
CONECT    4    5   71   72
CONECT    5    6   73   74
CONECT    6    7   62   62
CONECT    7    8
CONECT    8    9   60   60
CONECT    9   10   75   76
CONECT   10   11   77   78
CONECT   11   12   79   80
CONECT   12   13   81   82
CONECT   13   14   83   84
CONECT   14   15   85   86
CONECT   15   16   87   88
CONECT   16   17   89   90
CONECT   17   18   91   92
CONECT   18   19   93   94
CONECT   19   20   95   96
CONECT   20   21   97   98
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   99  100
CONECT   25   26   37  101
CONECT   26   27  102  103
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30  104
CONECT   31   32
CONECT   32   33  105  106
CONECT   33   34  107  108
CONECT   34   35   36
CONECT   35  109  110  111
CONECT   36  112  113  114
CONECT   37   38
CONECT   38   39   39   40
CONECT   40   41  115  116
CONECT   41   42  117  118
CONECT   42   43  119  120
CONECT   43   44  121  122
CONECT   44   45  123  124
CONECT   45   46  125  126
CONECT   46   47  127  128
CONECT   47   48  129  130
CONECT   48   49   58   58
CONECT   49   50
CONECT   50   51   56   56
CONECT   51   52  131  132
CONECT   52   53  133  134
CONECT   53   54  135  136
CONECT   54   55  137  138
CONECT   55  139  140  141
CONECT   56   57   58
CONECT   57  142  143  144
CONECT   58   59
CONECT   59  145  146  147
CONECT   60   61   62
CONECT   61  148  149  150
CONECT   62   63
CONECT   63  151  152  153
END
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SMILES for HMDB0114703 (PE-NMe2(13D5/9D5))

[H][C@@](COC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCC1=C(C)C(C)=C(CCCCC)O1
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INCHI for HMDB0114703 (PE-NMe2(13D5/9D5))

InChI=1S/C51H90NO10P/c1-9-11-25-31-46-41(3)43(5)48(61-46)33-27-21-17-15-13-14-16-18-23-29-35-50(53)57-39-45(40-59-63(55,56)58-38-37-52(7)8)60-51(54)36-30-24-20-19-22-28-34-49-44(6)42(4)47(62-49)32-26-12-10-2/h45H,9-40H2,1-8H3,(H,55,56)/t45-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[(2R)-2-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy][2-(dimethylamino)ethoxy]phosphinateGenerator
PE-NMe2(DiMe(13,5)/DiMe(9,5))SMPDB
DMPE(13D5/9D5)SMPDB
DMPE(DiMe(13,5)/DiMe(9,5))SMPDB
dimethylphosphatidylethanolamineSMPDB
N-dimethylphosphatidylethanolamineSMPDB
phosphatidyl-N-dimethylethanolamineSMPDB
phosphatidyl-N,N-dimethylethanolamineSMPDB
PE-NMe2(13D5/9D5)SMPDB
Chemical FormulaC51H90NO10P
Average Molecular Weight908.252
Monoisotopic Molecular Weight907.6302351
IUPAC Name[(2R)-2-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy][2-(dimethylamino)ethoxy]phosphinic acid
Traditional Name(2R)-2-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]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)CCCCCCCCC1=C(C)C(C)=C(CCCCC)O1
InChI Identifier
InChI=1S/C51H90NO10P/c1-9-11-25-31-46-41(3)43(5)48(61-46)33-27-21-17-15-13-14-16-18-23-29-35-50(53)57-39-45(40-59-63(55,56)58-38-37-52(7)8)60-51(54)36-30-24-20-19-22-28-34-49-44(6)42(4)47(62-49)32-26-12-10-2/h45H,9-40H2,1-8H3,(H,55,56)/t45-/m1/s1
InChI KeyGIWLXYYZHJAHIB-WBVITSLISA-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
DispositionNot Available
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
logP8.1ALOGPS
logP13.48ChemAxon
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 Count42ChemAxon
Refractivity256.66 m³·mol⁻¹ChemAxon
Polarizability111.7 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]+312.68431661259
DarkChem[M-H]-304.24531661259
DeepCCS[M+H]+312.7930932474
DeepCCS[M-H]-310.96530932474
DeepCCS[M-2H]-344.20730932474
DeepCCS[M+Na]+318.39630932474
AllCCS[M+H]+293.432859911
AllCCS[M+H-H2O]+293.232859911
AllCCS[M+NH4]+293.532859911
AllCCS[M+Na]+293.532859911
AllCCS[M-H]-274.132859911
AllCCS[M+Na-2H]-281.732859911
AllCCS[M+HCOO]-289.932859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(13D5/9D5) 10V, Positive-QTOFsplash10-0a4i-3220001539-65582069bff7706d1f362021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(13D5/9D5) 20V, Positive-QTOFsplash10-00di-9400003281-068c31b84c5351fc49ad2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(13D5/9D5) 40V, Positive-QTOFsplash10-00di-9102000000-9afc23ef277d8642a0b52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(13D5/9D5) 10V, Negative-QTOFsplash10-0aor-3400010029-e4b03746bcd15d2dc3352021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(13D5/9D5) 20V, Negative-QTOFsplash10-0a6s-8329110101-8e7f0b3fac02ea3b6e732021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(13D5/9D5) 40V, Negative-QTOFsplash10-004i-9111000000-6df4a4af7298ac5532dc2021-09-25Wishart 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