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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:59:01 UTC

Update Date

2021-09-26 23:12:09 UTC

HMDB ID

HMDB0256490

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phosphoramidon

Description

2-{[1-hydroxy-2-({hydroxy[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phosphoryl}amino)-4-methylpentylidene]amino}-3-(1H-indol-3-yl)propanoic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 2-{[1-hydroxy-2-({hydroxy[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phosphoryl}amino)-4-methylpentylidene]amino}-3-(1H-indol-3-yl)propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phosphoramidon is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phosphoramidon is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1533004161518172D          

 37 39  0  0  0  0            999 V2000
    2.0646   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    1.2404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    1.6529    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    0.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    2.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646    2.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646    2.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    3.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    4.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357    4.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646    4.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646    5.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    4.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    4.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    3.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    2.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225    0.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080   -0.8221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225   -2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -2.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906   -2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9427   -2.7496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5302   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7851   -4.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331   -4.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261   -4.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1712   -3.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232   -3.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514   -1.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  2  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 26 34  1  0  0  0  0
 29 34  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END

HMDB0256490
     RDKit          3D
Phosphoramidon
 71 73  0  0  0  0  0  0  0  0999 V2000
    0.3781   -3.0172    3.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274   -2.1037    2.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -2.8662    1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905   -0.7844    2.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711    0.1526    1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551    1.4328    2.2832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953    1.4605    3.2018 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7039    2.8963    3.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741    0.5226    4.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762    1.0229    2.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0508    1.1920    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493    0.0925    0.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322    0.2624   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7275   -0.9606   -1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1067    1.4543   -1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4339    1.2858   -1.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4942    2.6708   -0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    3.8480   -1.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455    2.4420    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997    3.5154    1.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596    0.4581    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    1.6917    0.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2819    0.1367   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640   -0.3852   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6417    1.0780   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6664    1.1270   -1.3721 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150    0.1290   -2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3288   -0.2209   -3.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984   -1.3112   -4.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8509   -2.0420   -3.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827   -1.6549   -2.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582   -0.5869   -1.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709   -0.2014   -2.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402   -0.9703   -2.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5593   -3.3792    4.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320   -2.0377    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -3.7620    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695   -3.2513    2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283   -2.2489    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879   -0.3483    3.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.0099    3.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981   -0.2998    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    1.9728    2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538    0.3034    5.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342    1.4077    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484    0.4241   -1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6849   -1.4050   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097   -1.6845   -1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551   -0.5847   -2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9306    1.5200   -2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6070    0.4284   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875    2.5880   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6321    4.2378   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9275    2.3021    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139    3.8313    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779   -1.3927   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    1.2511   -0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5037   -1.5184   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414   -0.1795    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736    1.7450    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4456    1.8491   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2312    0.3606   -3.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6360   -1.5910   -4.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5987   -2.8959   -4.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818   -2.2223   -2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    0.2226   -4.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
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  6  7  1  0
  7  8  2  0
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 31 68  1  0
 32 69  1  0
 33 70  1  0
 37 71  1  0
M  END


  Mrv1533004161518172D          

 37 39  0  0  0  0            999 V2000
    2.0646   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    1.2404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    1.6529    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    0.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    2.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646    2.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646    2.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    3.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    4.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0646    4.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646    5.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6370    0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514   -1.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 26 34  1  0  0  0  0
 29 34  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256490

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(NP(O)(=O)OC1OC(C)C(O)C(O)C1O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)

> <INCHI_KEY>
ZPHBZEQOLSRPAK-UHFFFAOYSA-N

> <FORMULA>
C23H34N3O10P

> <MOLECULAR_WEIGHT>
543.51

> <EXACT_MASS>
543.198181305

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
53.300737155430795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-({hydroxy[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phosphoryl}amino)-4-methylpentanamido]-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
0.15903190633333367

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9949877848223556

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.484790107649145

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122134906304453

> <JCHEM_POLAR_SURFACE_AREA>
210.67

> <JCHEM_REFRACTIVITY>
128.9397

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphoramidon

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256490
     RDKit          3D
Phosphoramidon
 71 73  0  0  0  0  0  0  0  0999 V2000
    0.3781   -3.0172    3.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274   -2.1037    2.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -2.8662    1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905   -0.7844    2.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711    0.1526    1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551    1.4328    2.2832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953    1.4605    3.2018 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7039    2.8963    3.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741    0.5226    4.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762    1.0229    2.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0508    1.1920    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493    0.0925    0.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322    0.2624   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7275   -0.9606   -1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1067    1.4543   -1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4339    1.2858   -1.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4942    2.6708   -0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    3.8480   -1.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455    2.4420    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997    3.5154    1.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596    0.4581    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    1.6917    0.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -0.4079    0.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819    0.1367   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640   -0.3852   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002    0.0145   -0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417    1.0780   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6664    1.1270   -1.3721 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150    0.1290   -2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3288   -0.2209   -3.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984   -1.3112   -4.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8509   -2.0420   -3.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827   -1.6549   -2.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582   -0.5869   -1.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709   -0.2014   -2.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402   -0.9703   -2.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291    0.3479   -3.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371   -2.4607    4.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -3.8934    3.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593   -3.3792    4.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320   -2.0377    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -3.7620    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695   -3.2513    2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283   -2.2489    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879   -0.3483    3.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.0099    3.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981   -0.2998    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    1.9728    2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538    0.3034    5.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342    1.4077    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484    0.4241   -1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6849   -1.4050   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097   -1.6845   -1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551   -0.5847   -2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9306    1.5200   -2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6070    0.4284   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875    2.5880   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6321    4.2378   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9275    2.3021    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139    3.8313    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779   -1.3927   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    1.2511   -0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5037   -1.5184   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414   -0.1795    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736    1.7450    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4456    1.8491   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2312    0.3606   -3.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6360   -1.5910   -4.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5987   -2.8959   -4.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818   -2.2223   -2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    0.2226   -4.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 24 35  1  0
 35 36  2  0
 35 37  1  0
 19 11  1  0
 34 26  1  0
 34 29  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  6 48  1  0
  9 49  1  0
 11 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 27 65  1  0
 28 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
 37 71  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       3.854  -2.305   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.188  -1.535   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.521  -2.305   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.188   0.005   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.521   0.775   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.521   2.315   0.000  0.00  0.00           N+0
HETATM    7  P   UNK     0       5.188   3.085   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0       4.418   1.752   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.958   4.419   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.854   3.855   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.854   5.395   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.520   6.165   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.520   7.705   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.187   8.475   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.854   8.475   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.854  10.015   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.188   7.705   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.521   8.475   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.188   6.165   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.521   5.395   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.855   0.005   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.189   0.775   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       7.855  -1.535   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       9.189  -2.305   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.189  -3.845   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.522  -4.615   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.929  -3.988   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      12.960  -5.133   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      12.190  -6.466   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.666  -7.931   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.635  -9.075   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.129  -8.755   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.653  -7.291   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.683  -6.146   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.522  -1.535   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.522   0.005   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      11.856  -2.305   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   11   20                                                  
CONECT   20   19                                                            
CONECT   21    5   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   35                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   26   29                                                  
CONECT   35   24   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

COMPND    HMDB0256490
HETATM    1  C1  UNL     1       0.378  -3.017   3.682  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.127  -2.104   2.466  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.784  -2.866   1.565  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.390  -0.784   2.920  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.671   0.153   1.795  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.155   1.433   2.283  1.00  0.00           N  
HETATM    7  P1  UNL     1      -2.595   1.461   3.202  1.00  0.00           P  
HETATM    8  O1  UNL     1      -2.704   2.896   3.766  1.00  0.00           O  
HETATM    9  O2  UNL     1      -2.374   0.523   4.622  1.00  0.00           O  
HETATM   10  O3  UNL     1      -3.976   1.023   2.425  1.00  0.00           O  
HETATM   11  C6  UNL     1      -4.051   1.192   1.067  1.00  0.00           C  
HETATM   12  O4  UNL     1      -4.549   0.092   0.397  1.00  0.00           O  
HETATM   13  C7  UNL     1      -4.332   0.262  -0.958  1.00  0.00           C  
HETATM   14  C8  UNL     1      -4.727  -0.961  -1.759  1.00  0.00           C  
HETATM   15  C9  UNL     1      -5.107   1.454  -1.494  1.00  0.00           C  
HETATM   16  O5  UNL     1      -6.434   1.286  -1.147  1.00  0.00           O  
HETATM   17  C10 UNL     1      -4.494   2.671  -0.781  1.00  0.00           C  
HETATM   18  O6  UNL     1      -4.982   3.848  -1.282  1.00  0.00           O  
HETATM   19  C11 UNL     1      -4.846   2.442   0.689  1.00  0.00           C  
HETATM   20  O7  UNL     1      -4.400   3.515   1.457  1.00  0.00           O  
HETATM   21  C12 UNL     1       0.460   0.458   0.908  1.00  0.00           C  
HETATM   22  O8  UNL     1       0.861   1.692   0.928  1.00  0.00           O  
HETATM   23  N2  UNL     1       1.150  -0.408   0.047  1.00  0.00           N  
HETATM   24  C13 UNL     1       2.282   0.137  -0.765  1.00  0.00           C  
HETATM   25  C14 UNL     1       3.564  -0.385  -0.207  1.00  0.00           C  
HETATM   26  C15 UNL     1       4.800   0.014  -0.856  1.00  0.00           C  
HETATM   27  C16 UNL     1       5.642   1.078  -0.513  1.00  0.00           C  
HETATM   28  N3  UNL     1       6.666   1.127  -1.372  1.00  0.00           N  
HETATM   29  C17 UNL     1       6.515   0.129  -2.259  1.00  0.00           C  
HETATM   30  C18 UNL     1       7.329  -0.221  -3.320  1.00  0.00           C  
HETATM   31  C19 UNL     1       6.998  -1.311  -4.122  1.00  0.00           C  
HETATM   32  C20 UNL     1       5.851  -2.042  -3.849  1.00  0.00           C  
HETATM   33  C21 UNL     1       5.083  -1.655  -2.793  1.00  0.00           C  
HETATM   34  C22 UNL     1       5.358  -0.587  -1.966  1.00  0.00           C  
HETATM   35  C23 UNL     1       1.971  -0.201  -2.157  1.00  0.00           C  
HETATM   36  O9  UNL     1       1.040  -0.970  -2.523  1.00  0.00           O  
HETATM   37  O10 UNL     1       2.729   0.348  -3.191  1.00  0.00           O  
HETATM   38  H1  UNL     1       1.037  -2.461   4.354  1.00  0.00           H  
HETATM   39  H2  UNL     1       0.925  -3.893   3.302  1.00  0.00           H  
HETATM   40  H3  UNL     1      -0.559  -3.379   4.117  1.00  0.00           H  
HETATM   41  H4  UNL     1       1.132  -2.038   1.997  1.00  0.00           H  
HETATM   42  H5  UNL     1      -0.245  -3.762   1.199  1.00  0.00           H  
HETATM   43  H6  UNL     1      -1.670  -3.251   2.125  1.00  0.00           H  
HETATM   44  H7  UNL     1      -1.128  -2.249   0.709  1.00  0.00           H  
HETATM   45  H8  UNL     1       0.188  -0.348   3.760  1.00  0.00           H  
HETATM   46  H9  UNL     1      -1.409  -1.010   3.382  1.00  0.00           H  
HETATM   47  H10 UNL     1      -1.498  -0.300   1.205  1.00  0.00           H  
HETATM   48  H11 UNL     1      -0.381   1.973   2.714  1.00  0.00           H  
HETATM   49  H12 UNL     1      -3.254   0.303   5.023  1.00  0.00           H  
HETATM   50  H13 UNL     1      -3.034   1.408   0.689  1.00  0.00           H  
HETATM   51  H14 UNL     1      -3.248   0.424  -1.118  1.00  0.00           H  
HETATM   52  H15 UNL     1      -5.685  -1.405  -1.402  1.00  0.00           H  
HETATM   53  H16 UNL     1      -3.910  -1.685  -1.857  1.00  0.00           H  
HETATM   54  H17 UNL     1      -4.955  -0.585  -2.790  1.00  0.00           H  
HETATM   55  H18 UNL     1      -4.931   1.520  -2.569  1.00  0.00           H  
HETATM   56  H19 UNL     1      -6.607   0.428  -0.649  1.00  0.00           H  
HETATM   57  H20 UNL     1      -3.388   2.588  -0.861  1.00  0.00           H  
HETATM   58  H21 UNL     1      -5.632   4.238  -0.622  1.00  0.00           H  
HETATM   59  H22 UNL     1      -5.927   2.302   0.733  1.00  0.00           H  
HETATM   60  H23 UNL     1      -3.514   3.831   1.129  1.00  0.00           H  
HETATM   61  H24 UNL     1       0.978  -1.393  -0.137  1.00  0.00           H  
HETATM   62  H25 UNL     1       2.201   1.251  -0.616  1.00  0.00           H  
HETATM   63  H26 UNL     1       3.504  -1.518  -0.247  1.00  0.00           H  
HETATM   64  H27 UNL     1       3.641  -0.179   0.898  1.00  0.00           H  
HETATM   65  H28 UNL     1       5.474   1.745   0.325  1.00  0.00           H  
HETATM   66  H29 UNL     1       7.446   1.849  -1.323  1.00  0.00           H  
HETATM   67  H30 UNL     1       8.231   0.361  -3.527  1.00  0.00           H  
HETATM   68  H31 UNL     1       7.636  -1.591  -4.951  1.00  0.00           H  
HETATM   69  H32 UNL     1       5.599  -2.896  -4.481  1.00  0.00           H  
HETATM   70  H33 UNL     1       4.182  -2.222  -2.573  1.00  0.00           H  
HETATM   71  H34 UNL     1       2.569   0.223  -4.160  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    4   41
CONECT    3   42   43   44
CONECT    4    5   45   46
CONECT    5    6   21   47
CONECT    6    7   48
CONECT    7    8    8    9   10
CONECT    9   49
CONECT   10   11
CONECT   11   12   19   50
CONECT   12   13
CONECT   13   14   15   51
CONECT   14   52   53   54
CONECT   15   16   17   55
CONECT   16   56
CONECT   17   18   19   57
CONECT   18   58
CONECT   19   20   59
CONECT   20   60
CONECT   21   22   22   23
CONECT   23   24   61
CONECT   24   25   35   62
CONECT   25   26   63   64
CONECT   26   27   27   34
CONECT   27   28   65
CONECT   28   29   66
CONECT   29   30   30   34
CONECT   30   31   67
CONECT   31   32   32   68
CONECT   32   33   69
CONECT   33   34   34   70
CONECT   35   36   36   37
CONECT   37   71
END

HMDB0256490
     RDKit          3D
Phosphoramidon
 71 73  0  0  0  0  0  0  0  0999 V2000
    0.3781   -3.0172    3.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274   -2.1037    2.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -2.8662    1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905   -0.7844    2.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711    0.1526    1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551    1.4328    2.2832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953    1.4605    3.2018 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7039    2.8963    3.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741    0.5226    4.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762    1.0229    2.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0508    1.1920    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493    0.0925    0.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322    0.2624   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7275   -0.9606   -1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1067    1.4543   -1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4339    1.2858   -1.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4942    2.6708   -0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    3.8480   -1.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455    2.4420    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997    3.5154    1.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596    0.4581    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    1.6917    0.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -0.4079    0.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819    0.1367   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640   -0.3852   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002    0.0145   -0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417    1.0780   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6664    1.1270   -1.3721 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150    0.1290   -2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3288   -0.2209   -3.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984   -1.3112   -4.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8509   -2.0420   -3.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827   -1.6549   -2.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582   -0.5869   -1.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709   -0.2014   -2.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402   -0.9703   -2.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291    0.3479   -3.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371   -2.4607    4.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -3.8934    3.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593   -3.3792    4.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320   -2.0377    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -3.7620    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695   -3.2513    2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283   -2.2489    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879   -0.3483    3.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.0099    3.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981   -0.2998    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    1.9728    2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538    0.3034    5.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342    1.4077    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484    0.4241   -1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6849   -1.4050   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097   -1.6845   -1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551   -0.5847   -2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9306    1.5200   -2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6070    0.4284   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875    2.5880   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6321    4.2378   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9275    2.3021    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139    3.8313    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779   -1.3927   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    1.2511   -0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5037   -1.5184   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414   -0.1795    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736    1.7450    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4456    1.8491   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2312    0.3606   -3.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6360   -1.5910   -4.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5987   -2.8959   -4.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818   -2.2223   -2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    0.2226   -4.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 24 35  1  0
 35 36  2  0
 35 37  1  0
 19 11  1  0
 34 26  1  0
 34 29  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  6 48  1  0
  9 49  1  0
 11 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 27 65  1  0
 28 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
 37 71  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-{[1-hydroxy-2-({hydroxy[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phosphoryl}amino)-4-methylpentylidene]amino}-3-(1H-indol-3-yl)propanoate	Generator
2-((2-((Hydroxy((3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)phosphoryl)amino)-4-methylpentanoyl)amino)-3-(1H-indol-3-yl)propionate disodium salt	MeSH
N-(alpha-L-Rhamnopyranosyloxyhydroxyphosphinyl)-L- leucyl-L-tryptophan	MeSH

Chemical Formula

C₂₃H₃₄N₃O₁₀P

Average Molecular Weight

543.51

Monoisotopic Molecular Weight

543.198181305

IUPAC Name

2-[2-({hydroxy[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phosphoryl}amino)-4-methylpentanamido]-3-(1H-indol-3-yl)propanoic acid

Traditional Name

phosphoramidon

CAS Registry Number

Not Available

SMILES

CC(C)CC(NP(O)(=O)OC1OC(C)C(O)C(O)C1O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)

InChI Key

ZPHBZEQOLSRPAK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Leucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Hexose monosaccharide
Indolyl carboxylic acid derivative
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Phosphoric monoester monoamide
Fatty amide
Monosaccharide
N-acyl-amine
Fatty acyl
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Substituted pyrrole
Benzenoid
Organic phosphoric acid amide
Pyrrole
Heteroaromatic compound
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Organoheterocyclic compound
Carboxylic acid
Azacycle
Polyol
Monocarboxylic acid or derivatives
Oxacycle
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0256490)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.04	ALOGPS
logP	0.16	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.48	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	210.67 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	128.94 m³·mol⁻¹	ChemAxon
Polarizability	53.3 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	241.266	30932474
DeepCCS	[M+Na]+	216.692	30932474
AllCCS	[M+H]+	223.1	32859911
AllCCS	[M+H-H2O]+	221.7	32859911
AllCCS	[M+NH4]+	224.3	32859911
AllCCS	[M+Na]+	224.6	32859911
AllCCS	[M-H]-	210.9	32859911
AllCCS	[M+Na-2H]-	212.7	32859911
AllCCS	[M+HCOO]-	214.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	4.78 minutes	32390414
Predicted by Siyang on May 30, 2022	11.7328 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.98 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1935.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	179.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	107.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	103.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	361.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	378.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	258.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	762.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	499.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1298.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	292.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	269.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	304.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	221.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	142.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phosphoramidon	CC(C)CC(NP(O)(=O)OC1OC(C)C(O)C(O)C1O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O	4719.9	Standard polar	33892256
Phosphoramidon	CC(C)CC(NP(O)(=O)OC1OC(C)C(O)C(O)C1O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O	2993.5	Standard non polar	33892256
Phosphoramidon	CC(C)CC(NP(O)(=O)OC1OC(C)C(O)C(O)C1O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O	4566.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phosphoramidon,2TBDMS,isomer #26	CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)OC1OC(C)C(O)C(O)C1O	4860.4	Semi standard non polar	33892256
Phosphoramidon,2TBDMS,isomer #26	CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)OC1OC(C)C(O)C(O)C1O	4390.2	Standard non polar	33892256
Phosphoramidon,2TBDMS,isomer #26	CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)OC1OC(C)C(O)C(O)C1O	6164.4	Standard polar	33892256
Phosphoramidon,3TBDMS,isomer #19	CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4923.5	Semi standard non polar	33892256
Phosphoramidon,3TBDMS,isomer #19	CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4545.4	Standard non polar	33892256
Phosphoramidon,3TBDMS,isomer #19	CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5805.9	Standard polar	33892256
Phosphoramidon,3TBDMS,isomer #34	CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4889.3	Semi standard non polar	33892256
Phosphoramidon,3TBDMS,isomer #34	CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4518.2	Standard non polar	33892256
Phosphoramidon,3TBDMS,isomer #34	CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5822.5	Standard polar	33892256
Phosphoramidon,3TBDMS,isomer #4	CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)P(=O)(O)OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4857.5	Semi standard non polar	33892256
Phosphoramidon,3TBDMS,isomer #4	CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)P(=O)(O)OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4451.2	Standard non polar	33892256
Phosphoramidon,3TBDMS,isomer #4	CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)P(=O)(O)OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5702.7	Standard polar	33892256
Phosphoramidon,3TBDMS,isomer #44	CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4913.4	Semi standard non polar	33892256
Phosphoramidon,3TBDMS,isomer #44	CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4530.6	Standard non polar	33892256
Phosphoramidon,3TBDMS,isomer #44	CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5832.8	Standard polar	33892256
Phosphoramidon,3TBDMS,isomer #56	CC(C)CC(C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)OC1OC(C)C(O)C(O)C1O	4968.3	Semi standard non polar	33892256
Phosphoramidon,3TBDMS,isomer #56	CC(C)CC(C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)OC1OC(C)C(O)C(O)C1O	4582.2	Standard non polar	33892256
Phosphoramidon,3TBDMS,isomer #56	CC(C)CC(C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)OC1OC(C)C(O)C(O)C1O	5919.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoramidon GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoramidon GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoramidon GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoramidon GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoramidon GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoramidon GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoramidon GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoramidon GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoramidon GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoramidon GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoramidon GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoramidon GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoramidon GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoramidon GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoramidon GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoramidon GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoramidon GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoramidon GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoramidon GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoramidon GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoramidon GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoramidon GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoramidon GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoramidon GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoramidon GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4638

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4802

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Phosphoramidon (HMDB0256490)

MOL for HMDB0256490 (Phosphoramidon)

3D MOL for HMDB0256490 (Phosphoramidon)

3D SDF for HMDB0256490 (Phosphoramidon)

3D-SDF for HMDB0256490 (Phosphoramidon)

PDB for HMDB0256490 (Phosphoramidon)

3D PDB for HMDB0256490 (Phosphoramidon)

SMILES for HMDB0256490 (Phosphoramidon)

INCHI for HMDB0256490 (Phosphoramidon)

Structure for HMDB0256490 (Phosphoramidon)

3D Structure for HMDB0256490 (Phosphoramidon)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra