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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:39:52 UTC

Update Date

2021-09-26 22:58:36 UTC

HMDB ID

HMDB0248363

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Amppd

Description

Amppd, also known as PPD-substrate, belongs to the class of organic compounds known as phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl group. Based on a literature review a significant number of articles have been published on Amppd. This compound has been identified in human blood as reported by (PMID: 31557052 ). Amppd is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Amppd 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

  Mrv1652309112103402D          

 26 30  0  0  0  0            999 V2000
   -1.9398   -1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336   -2.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087   -2.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090   -2.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -2.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014   -1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   -0.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    0.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156    0.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337    0.0565    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5518   -0.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399    0.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276   -0.6616    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4 12  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
  5  6  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END

HMDB0248363
     RDKit          3D
Amppd
 49 53  0  0  0  0  0  0  0  0999 V2000
   -0.0883    1.2970   -2.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762    1.9812   -1.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    1.4090   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    1.1022   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113    2.1497    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486    1.9956    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704    0.7781    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.2695   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279   -1.5230   -0.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551   -1.9242    0.0249 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.2999   -1.3479   -1.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6588   -3.6128    0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526   -1.2845    1.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -0.0856   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    2.4089    0.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230    1.4227    1.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584    0.7007    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -0.7577    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782   -1.4731   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160   -0.9260   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0642   -1.2408    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542   -0.5258    1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -1.0344    1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587    0.9781    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    1.2285    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778    0.5655   -1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048    1.9659   -3.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942    1.1297   -2.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    0.4046   -2.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700    3.1148    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426    2.8165    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239    0.6421    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363   -3.8293    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0028   -1.0618    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.9154   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491   -1.1937    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -2.5448   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -1.4681   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466   -1.4301   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438   -0.8436   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547   -2.3207    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054   -0.7595    2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -0.4975    2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898   -2.1297    1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4378    1.4561    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369    1.3700    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205    2.3125   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861    0.8285   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988    0.9416   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
  8 14  2  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 17  3  1  0
 23 18  1  0
 14  4  1  0
 25 17  1  0
 26 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
M  END

  Mrv1652309112103402D          

 26 30  0  0  0  0            999 V2000
   -1.9398   -1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336   -2.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087   -2.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090   -2.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -2.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014   -1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   -0.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    0.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156    0.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337    0.0565    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5518   -0.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399    0.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276   -0.6616    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4 12  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
  5  6  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248363

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1(OOC11C2CC3CC(C2)CC1C3)C1=CC(OP(O)(O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23O7P/c1-22-18(13-3-2-4-16(10-13)23-26(19,20)21)17(24-25-18)14-6-11-5-12(8-14)9-15(17)7-11/h2-4,10-12,14-15H,5-9H2,1H3,(H2,19,20,21)

> <INCHI_KEY>
XYIPYISRNJUPBA-UHFFFAOYSA-N

> <FORMULA>
C18H23O7P

> <MOLECULAR_WEIGHT>
382.349

> <EXACT_MASS>
382.118140079

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.12368822115748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{3'-methoxyspiro[adamantane-2,2'-[1,4]dioxetane]-3'-yl}phenoxy)phosphonic acid

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.5170175553333336

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.743899506058404

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7865472059946268

> <JCHEM_PKA_STRONGEST_BASIC>
-4.279765291756411

> <JCHEM_POLAR_SURFACE_AREA>
94.45

> <JCHEM_REFRACTIVITY>
90.8197

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3'-methoxyspiro[adamantane-2,2'-[1,4]dioxetane]-3'-yl}phenoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248363
     RDKit          3D
Amppd
 49 53  0  0  0  0  0  0  0  0999 V2000
   -0.0883    1.2970   -2.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762    1.9812   -1.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    1.4090   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    1.1022   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113    2.1497    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486    1.9956    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704    0.7781    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.2695   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279   -1.5230   -0.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551   -1.9242    0.0249 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.2999   -1.3479   -1.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6588   -3.6128    0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526   -1.2845    1.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -0.0856   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    2.4089    0.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230    1.4227    1.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584    0.7007    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -0.7577    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782   -1.4731   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160   -0.9260   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0642   -1.2408    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542   -0.5258    1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -1.0344    1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587    0.9781    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    1.2285    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778    0.5655   -1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048    1.9659   -3.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942    1.1297   -2.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    0.4046   -2.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700    3.1148    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426    2.8165    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239    0.6421    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363   -3.8293    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0028   -1.0618    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.9154   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491   -1.1937    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -2.5448   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -1.4681   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466   -1.4301   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438   -0.8436   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547   -2.3207    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054   -0.7595    2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -0.4975    2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898   -2.1297    1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4378    1.4561    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369    1.3700    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205    2.3125   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861    0.8285   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988    0.9416   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
  8 14  2  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 17  3  1  0
 23 18  1  0
 14  4  1  0
 25 17  1  0
 26 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.621  -2.426   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.863  -3.766   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.323  -3.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.217  -3.793   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.590  -3.096   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.590  -1.701   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.429  -0.225   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.802  -0.923   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.802  -2.318   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.963  -3.793   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.429  -3.016   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.056  -2.318   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.056  -0.923   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.203  -5.333   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.336  -5.320   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.309  -2.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.636  -1.458   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.622   0.082   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.282   0.840   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.045   0.058   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.031  -1.482   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.949   0.864   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      -5.290   0.105   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      -6.630  -0.653   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.048   1.446   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.531  -1.235   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15   16                                             
CONECT    4    3    5   12   14                                             
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12                                                       
CONECT   12   11    4   13                                                  
CONECT   13   12    7                                                       
CONECT   14    4   15                                                       
CONECT   15   14    3                                                       
CONECT   16    3   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   18   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

COMPND    HMDB0248363
HETATM    1  C1  UNL     1      -0.088   1.297  -2.706  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.376   1.981  -1.581  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.100   1.409  -0.359  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.319   1.102  -0.102  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.111   2.150   0.394  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.449   1.996   0.669  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.070   0.778   0.463  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.300  -0.270  -0.026  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.828  -1.523  -0.260  1.00  0.00           O  
HETATM   10  P1  UNL     1       5.455  -1.924   0.025  1.00  0.00           P  
HETATM   11  O3  UNL     1       6.300  -1.348  -1.108  1.00  0.00           O  
HETATM   12  O4  UNL     1       5.659  -3.613   0.099  1.00  0.00           O  
HETATM   13  O5  UNL     1       6.053  -1.285   1.465  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.941  -0.086  -0.299  1.00  0.00           C  
HETATM   15  O6  UNL     1      -0.503   2.409   0.602  1.00  0.00           O  
HETATM   16  O7  UNL     1      -0.623   1.423   1.450  1.00  0.00           O  
HETATM   17  C9  UNL     1      -1.158   0.701   0.365  1.00  0.00           C  
HETATM   18  C10 UNL     1      -1.199  -0.758   0.559  1.00  0.00           C  
HETATM   19  C11 UNL     1      -1.778  -1.473  -0.617  1.00  0.00           C  
HETATM   20  C12 UNL     1      -3.116  -0.926  -0.969  1.00  0.00           C  
HETATM   21  C13 UNL     1      -4.064  -1.241   0.198  1.00  0.00           C  
HETATM   22  C14 UNL     1      -3.554  -0.526   1.403  1.00  0.00           C  
HETATM   23  C15 UNL     1      -2.181  -1.034   1.723  1.00  0.00           C  
HETATM   24  C16 UNL     1      -3.459   0.978   1.227  1.00  0.00           C  
HETATM   25  C17 UNL     1      -2.535   1.228   0.031  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.178   0.565  -1.143  1.00  0.00           C  
HETATM   27  H1  UNL     1      -0.405   1.966  -3.570  1.00  0.00           H  
HETATM   28  H2  UNL     1       0.994   1.130  -2.894  1.00  0.00           H  
HETATM   29  H3  UNL     1      -0.697   0.405  -2.817  1.00  0.00           H  
HETATM   30  H4  UNL     1       1.670   3.115   0.570  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.043   2.816   1.051  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.124   0.642   0.670  1.00  0.00           H  
HETATM   33  H7  UNL     1       6.336  -3.829   0.786  1.00  0.00           H  
HETATM   34  H8  UNL     1       7.003  -1.062   1.348  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.386  -0.915  -0.694  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.249  -1.194   0.929  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.921  -2.545  -0.343  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.121  -1.468  -1.496  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.447  -1.430  -1.904  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.044  -0.844  -0.118  1.00  0.00           H  
HETATM   41  H15 UNL     1      -4.055  -2.321   0.413  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.205  -0.760   2.273  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.814  -0.497   2.609  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.190  -2.130   1.874  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.438   1.456   1.040  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.937   1.370   2.107  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.420   2.312  -0.159  1.00  0.00           H  
HETATM   48  H22 UNL     1      -4.286   0.829  -1.053  1.00  0.00           H  
HETATM   49  H23 UNL     1      -2.899   0.942  -2.124  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4   15   17
CONECT    4    5    5   14
CONECT    5    6   30
CONECT    6    7    7   31
CONECT    7    8   32
CONECT    8    9   14   14
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   33
CONECT   13   34
CONECT   14   35
CONECT   15   16
CONECT   16   17
CONECT   17   18   25
CONECT   18   19   23   36
CONECT   19   20   37   38
CONECT   20   21   26   39
CONECT   21   22   40   41
CONECT   22   23   24   42
CONECT   23   43   44
CONECT   24   25   45   46
CONECT   25   26   47
CONECT   26   48   49
END

HMDB0248363
     RDKit          3D
Amppd
 49 53  0  0  0  0  0  0  0  0999 V2000
   -0.0883    1.2970   -2.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762    1.9812   -1.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    1.4090   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    1.1022   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113    2.1497    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486    1.9956    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704    0.7781    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.2695   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279   -1.5230   -0.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551   -1.9242    0.0249 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.2999   -1.3479   -1.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6588   -3.6128    0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526   -1.2845    1.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -0.0856   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    2.4089    0.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230    1.4227    1.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584    0.7007    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -0.7577    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782   -1.4731   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160   -0.9260   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0642   -1.2408    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542   -0.5258    1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -1.0344    1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587    0.9781    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    1.2285    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778    0.5655   -1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048    1.9659   -3.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942    1.1297   -2.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    0.4046   -2.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700    3.1148    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426    2.8165    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239    0.6421    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363   -3.8293    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0028   -1.0618    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.9154   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491   -1.1937    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -2.5448   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -1.4681   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466   -1.4301   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438   -0.8436   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547   -2.3207    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054   -0.7595    2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -0.4975    2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898   -2.1297    1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4378    1.4561    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369    1.3700    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205    2.3125   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861    0.8285   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988    0.9416   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
  8 14  2  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 17  3  1  0
 23 18  1  0
 14  4  1  0
 25 17  1  0
 26 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3-{3'-methoxyspiro[adamantane-2,2'-[1,4]dioxetane]-3'-yl}phenoxy)phosphonate	HMDB
3-(2'-Spiroadamantane)-4-methoxy-4-(3''-phosphoryloxy)phenyl-1,2-dioxetane	HMDB
3-(4-Methoxyspiro(1,2-dioxetane-3,2'--tricyclo(3.3.1.1(3,7))decan)-4-yl)phenyl phosphate	HMDB
4-Methoxy-4-(3-phosphatephenyl)spiro(1,2-dioxetane)-3,2'-adamantane	HMDB
PPD-Substrate	HMDB

Chemical Formula

C₁₈H₂₃O₇P

Average Molecular Weight

382.349

Monoisotopic Molecular Weight

382.118140079

IUPAC Name

(3-{3'-methoxyspiro[adamantane-2,2'-[1,4]dioxetane]-3'-yl}phenoxy)phosphonic acid

Traditional Name

3-{3'-methoxyspiro[adamantane-2,2'-[1,4]dioxetane]-3'-yl}phenoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

COC1(OOC11C2CC3CC(C2)CC1C3)C1=CC(OP(O)(O)=O)=CC=C1

InChI Identifier

InChI=1S/C18H23O7P/c1-22-18(13-3-2-4-16(10-13)23-26(19,20)21)17(24-25-18)14-6-11-5-12(8-14)9-15(17)7-11/h2-4,10-12,14-15H,5-9H2,1H3,(H2,19,20,21)

InChI Key

XYIPYISRNJUPBA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Phenyl phosphates

Alternative Parents

Substituents

Phenyl phosphate
Benzylether
Phenoxy compound
Benzenoid
Monocyclic benzene moiety
Dialkyl peroxide
1,2-dioxetane
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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 (PMID: 31557052)

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	3.06	ALOGPS
logP	3.52	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	1.79	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	90.82 m³·mol⁻¹	ChemAxon
Polarizability	36.12 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	212.7	30932474
DeepCCS	[M+Na]+	188.99	30932474
AllCCS	[M+H]+	188.2	32859911
AllCCS	[M+H-H2O]+	185.5	32859911
AllCCS	[M+NH4]+	190.7	32859911
AllCCS	[M+Na]+	191.4	32859911
AllCCS	[M-H]-	189.0	32859911
AllCCS	[M+Na-2H]-	189.0	32859911
AllCCS	[M+HCOO]-	189.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Amppd	COC1(OOC11C2CC3CC(C2)CC1C3)C1=CC(OP(O)(O)=O)=CC=C1	3414.5	Standard polar	33892256
Amppd	COC1(OOC11C2CC3CC(C2)CC1C3)C1=CC(OP(O)(O)=O)=CC=C1	2839.1	Standard non polar	33892256
Amppd	COC1(OOC11C2CC3CC(C2)CC1C3)C1=CC(OP(O)(O)=O)=CC=C1	2989.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Amppd,1TMS,isomer #1	COC1(C2=CC=CC(OP(=O)(O)O[Si](C)(C)C)=C2)OOC12C1CC3CC(C1)CC2C3	3003.8	Semi standard non polar	33892256
Amppd,1TMS,isomer #1	COC1(C2=CC=CC(OP(=O)(O)O[Si](C)(C)C)=C2)OOC12C1CC3CC(C1)CC2C3	2902.4	Standard non polar	33892256
Amppd,1TMS,isomer #1	COC1(C2=CC=CC(OP(=O)(O)O[Si](C)(C)C)=C2)OOC12C1CC3CC(C1)CC2C3	3718.3	Standard polar	33892256
Amppd,2TMS,isomer #1	COC1(C2=CC=CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2)OOC12C1CC3CC(C1)CC2C3	2990.4	Semi standard non polar	33892256
Amppd,2TMS,isomer #1	COC1(C2=CC=CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2)OOC12C1CC3CC(C1)CC2C3	2990.3	Standard non polar	33892256
Amppd,2TMS,isomer #1	COC1(C2=CC=CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2)OOC12C1CC3CC(C1)CC2C3	3459.2	Standard polar	33892256
Amppd,1TBDMS,isomer #1	COC1(C2=CC=CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2)OOC12C1CC3CC(C1)CC2C3	3234.8	Semi standard non polar	33892256
Amppd,1TBDMS,isomer #1	COC1(C2=CC=CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2)OOC12C1CC3CC(C1)CC2C3	3114.0	Standard non polar	33892256
Amppd,1TBDMS,isomer #1	COC1(C2=CC=CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2)OOC12C1CC3CC(C1)CC2C3	3863.4	Standard polar	33892256
Amppd,2TBDMS,isomer #1	COC1(C2=CC=CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2)OOC12C1CC3CC(C1)CC2C3	3410.7	Semi standard non polar	33892256
Amppd,2TBDMS,isomer #1	COC1(C2=CC=CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2)OOC12C1CC3CC(C1)CC2C3	3369.4	Standard non polar	33892256
Amppd,2TBDMS,isomer #1	COC1(C2=CC=CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2)OOC12C1CC3CC(C1)CC2C3	3682.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Amppd GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uea-1933000000-8e7904ed99a4a166ffaf	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amppd GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amppd 10V, Positive-QTOF	splash10-001i-0009000000-55cf4f8b9a17010973e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amppd 20V, Positive-QTOF	splash10-001i-0019000000-f7eac942e585842d58f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amppd 40V, Positive-QTOF	splash10-004i-2920000000-a172e9ed32b459e6320f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amppd 10V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amppd 20V, Negative-QTOF	splash10-004i-9001000000-151b8f4580f0d4f1e8c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amppd 40V, Negative-QTOF	splash10-004j-9510000000-08956cb86dee1428e9ae	2021-10-12	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

58161

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

64599

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 Amppd (HMDB0248363)

MOL for HMDB0248363 (Amppd)

3D MOL for HMDB0248363 (Amppd)

3D SDF for HMDB0248363 (Amppd)

3D-SDF for HMDB0248363 (Amppd)

PDB for HMDB0248363 (Amppd)

3D PDB for HMDB0248363 (Amppd)

SMILES for HMDB0248363 (Amppd)

INCHI for HMDB0248363 (Amppd)

Structure for HMDB0248363 (Amppd)

3D Structure for HMDB0248363 (Amppd)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra