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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:49:59 UTC

Update Date

2021-09-26 23:03:29 UTC

HMDB ID

HMDB0251473

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diprotin A

Description

2-({[1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoic acid belongs to the class of organic compounds known as dipyrrins. Dipyrrins are compounds containing two pyrrole rings fused via a methine (-C=) group. Based on a literature review very few articles have been published on 2-({[1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diprotin a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diprotin A 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

HMDB0251473
     RDKit          3D
Diprotin A
 55 55  0  0  0  0  0  0  0  0999 V2000
    6.3820   -0.2864   -1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -1.3504   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675   -0.9813   -1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -0.4407   -2.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -0.1467    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852    1.0671    0.1224 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281   -0.1303    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962   -1.2807    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855    0.9177    0.5730 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434    2.2984    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    2.5393    2.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381    1.5090    2.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    1.0852    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635    0.0623    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336   -1.0592   -0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    0.3301    0.7329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915   -0.6516    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   -0.8931    1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038   -0.2777    2.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2599   -1.7949    1.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4731   -0.1332   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620    1.1293   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4898   -1.1555   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294   -2.3723   -1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    0.4286   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7264    0.3114   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3432   -0.7251   -1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472   -1.8733   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195   -2.1402   -2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677   -1.9418   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -0.7869   -2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795   -0.8585   -3.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    0.6637   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -0.7943    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302    1.0462    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476    1.4946   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    2.4159    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593    2.9603    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    2.4622    3.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    3.5231    2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804    0.6235    2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1001    1.9329    2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737    2.0525    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263    1.2480    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623   -1.5845    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0386   -2.7736    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    0.1174   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224    2.0170   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    1.1312    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1947    1.1770   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2406   -1.4208   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0552   -0.6757   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211   -2.6849   -2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8718   -3.2104   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635   -2.1203   -1.8092 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 13  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
 17 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
M  END


  Mrv1652309112110502D          

 24 24  0  0  0  0            999 V2000
   -1.4574   -2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -1.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   -1.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549   -0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680   -0.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    0.4894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -0.0204    0.0000 N   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  5 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251473

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(C(C)CC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H31N3O4/c1-5-10(3)13(18)16(22)20-9-7-8-12(20)15(21)19-14(17(23)24)11(4)6-2/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)

> <INCHI_KEY>
JNTMAZFVYNDPLB-UHFFFAOYSA-N

> <FORMULA>
C17H31N3O4

> <MOLECULAR_WEIGHT>
341.452

> <EXACT_MASS>
341.23145649

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
37.096939477278156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]formamido}-3-methylpentanoic acid

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.9795742408057857

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.750118193842003

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5953423399895055

> <JCHEM_PKA_STRONGEST_BASIC>
8.198529783244421

> <JCHEM_POLAR_SURFACE_AREA>
112.73

> <JCHEM_REFRACTIVITY>
89.9744

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diprotin A

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251473
     RDKit          3D
Diprotin A
 55 55  0  0  0  0  0  0  0  0999 V2000
    6.3820   -0.2864   -1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -1.3504   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675   -0.9813   -1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -0.4407   -2.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -0.1467    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852    1.0671    0.1224 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281   -0.1303    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962   -1.2807    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855    0.9177    0.5730 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434    2.2984    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    2.5393    2.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381    1.5090    2.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    1.0852    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635    0.0623    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336   -1.0592   -0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    0.3301    0.7329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915   -0.6516    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   -0.8931    1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038   -0.2777    2.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2599   -1.7949    1.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4731   -0.1332   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620    1.1293   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4898   -1.1555   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294   -2.3723   -1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    0.4286   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7264    0.3114   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3432   -0.7251   -1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472   -1.8733   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195   -2.1402   -2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677   -1.9418   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -0.7869   -2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795   -0.8585   -3.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    0.6637   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -0.7943    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302    1.0462    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476    1.4946   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    2.4159    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593    2.9603    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    2.4622    3.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    3.5231    2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804    0.6235    2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1001    1.9329    2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737    2.0525    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263    1.2480    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623   -1.5845    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0386   -2.7736    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    0.1174   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224    2.0170   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    1.1312    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1947    1.1770   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2406   -1.4208   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0552   -0.6757   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211   -2.6849   -2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8718   -3.2104   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635   -2.1203   -1.8092 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 13  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
 17 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  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      -2.721  -4.557   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.400  -3.051   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.936  -2.575   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.209  -3.605   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.616  -1.069   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.849  -0.593   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.994  -1.623   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       1.169   0.914   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.139   2.058   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.909   3.392   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.415   3.072   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.576   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.910   0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.910  -0.770   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       5.243   1.540   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.577   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.911   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.911   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.245   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.578   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.577  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.911  -1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.243  -1.540   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      -1.760  -0.038   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   24                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   16   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    5                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0251473
HETATM    1  C1  UNL     1       6.382  -0.286  -1.514  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.399  -1.350  -1.200  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.967  -0.981  -1.178  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.508  -0.441  -2.482  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.595  -0.147   0.034  1.00  0.00           C  
HETATM    6  N1  UNL     1       4.285   1.067   0.122  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.128  -0.130   0.217  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.596  -1.281   0.005  1.00  0.00           O  
HETATM    9  N2  UNL     1       1.286   0.918   0.573  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.743   2.298   0.892  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.984   2.539   2.190  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.138   1.509   2.230  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.118   1.085   0.740  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.063   0.062   0.458  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.834  -1.059  -0.006  1.00  0.00           O  
HETATM   16  N3  UNL     1      -2.443   0.330   0.733  1.00  0.00           N  
HETATM   17  C12 UNL     1      -3.491  -0.652   0.480  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.222  -0.893   1.741  1.00  0.00           C  
HETATM   19  O3  UNL     1      -3.904  -0.278   2.768  1.00  0.00           O  
HETATM   20  O4  UNL     1      -5.260  -1.795   1.809  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.473  -0.133  -0.546  1.00  0.00           C  
HETATM   22  C15 UNL     1      -5.162   1.129  -0.128  1.00  0.00           C  
HETATM   23  C16 UNL     1      -5.490  -1.156  -0.977  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.829  -2.372  -1.593  1.00  0.00           C  
HETATM   25  H1  UNL     1       6.072   0.429  -2.301  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.726   0.311  -0.648  1.00  0.00           H  
HETATM   27  H3  UNL     1       7.343  -0.725  -1.932  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.747  -1.873  -0.279  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.519  -2.140  -2.003  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.368  -1.942  -1.023  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.481  -0.787  -2.774  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.179  -0.858  -3.279  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.467   0.664  -2.519  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.962  -0.794   0.906  1.00  0.00           H  
HETATM   35  H11 UNL     1       5.030   1.046   0.837  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.648   1.495  -0.737  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.798   2.416   0.993  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.359   2.960   0.078  1.00  0.00           H  
HETATM   39  H15 UNL     1       1.649   2.462   3.067  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.496   3.523   2.106  1.00  0.00           H  
HETATM   41  H17 UNL     1       0.180   0.623   2.783  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.100   1.933   2.511  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.374   2.053   0.209  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.726   1.248   1.125  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.062  -1.585   0.065  1.00  0.00           H  
HETATM   46  H22 UNL     1      -5.039  -2.774   1.598  1.00  0.00           H  
HETATM   47  H23 UNL     1      -3.898   0.117  -1.491  1.00  0.00           H  
HETATM   48  H24 UNL     1      -4.622   2.017  -0.517  1.00  0.00           H  
HETATM   49  H25 UNL     1      -5.204   1.131   0.988  1.00  0.00           H  
HETATM   50  H26 UNL     1      -6.195   1.177  -0.548  1.00  0.00           H  
HETATM   51  H27 UNL     1      -6.241  -1.421  -0.237  1.00  0.00           H  
HETATM   52  H28 UNL     1      -6.055  -0.676  -1.826  1.00  0.00           H  
HETATM   53  H29 UNL     1      -5.321  -2.685  -2.537  1.00  0.00           H  
HETATM   54  H30 UNL     1      -4.872  -3.210  -0.862  1.00  0.00           H  
HETATM   55  H31 UNL     1      -3.764  -2.120  -1.809  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4    5   30
CONECT    4   31   32   33
CONECT    5    6    7   34
CONECT    6   35   36
CONECT    7    8    8    9
CONECT    9   10   13
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43
CONECT   14   15   15   16
CONECT   16   17   44
CONECT   17   18   21   45
CONECT   18   19   19   20
CONECT   20   46
CONECT   21   22   23   47
CONECT   22   48   49   50
CONECT   23   24   51   52
CONECT   24   53   54   55
END

HMDB0251473
     RDKit          3D
Diprotin A
 55 55  0  0  0  0  0  0  0  0999 V2000
    6.3820   -0.2864   -1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -1.3504   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675   -0.9813   -1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -0.4407   -2.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -0.1467    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852    1.0671    0.1224 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281   -0.1303    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962   -1.2807    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855    0.9177    0.5730 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434    2.2984    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    2.5393    2.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381    1.5090    2.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    1.0852    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635    0.0623    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336   -1.0592   -0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    0.3301    0.7329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915   -0.6516    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   -0.8931    1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038   -0.2777    2.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2599   -1.7949    1.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4731   -0.1332   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620    1.1293   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4898   -1.1555   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294   -2.3723   -1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    0.4286   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7264    0.3114   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3432   -0.7251   -1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472   -1.8733   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195   -2.1402   -2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677   -1.9418   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -0.7869   -2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795   -0.8585   -3.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    0.6637   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -0.7943    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302    1.0462    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476    1.4946   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    2.4159    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593    2.9603    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    2.4622    3.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    3.5231    2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804    0.6235    2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1001    1.9329    2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737    2.0525    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263    1.2480    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623   -1.5845    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0386   -2.7736    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    0.1174   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224    2.0170   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    1.1312    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1947    1.1770   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2406   -1.4208   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0552   -0.6757   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211   -2.6849   -2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8718   -3.2104   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635   -2.1203   -1.8092 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 13  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
 17 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-({[1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoate	Generator

Chemical Formula

C₁₇H₃₁N₃O₄

Average Molecular Weight

341.452

Monoisotopic Molecular Weight

341.23145649

IUPAC Name

2-{[1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]formamido}-3-methylpentanoic acid

Traditional Name

diprotin A

CAS Registry Number

Not Available

SMILES

CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(C(C)CC)C(O)=O

InChI Identifier

InChI=1S/C17H31N3O4/c1-5-10(3)13(18)16(22)20-9-7-8-12(20)15(21)19-14(17(23)24)11(4)6-2/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)

InChI Key

JNTMAZFVYNDPLB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipyrrins. Dipyrrins are compounds containing two pyrrole rings fused via a methine (-C=) group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Dipyrrins

Alternative Parents

Substituents

Dipyrrin
Heteroaromatic compound
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Imine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

dipyrrins (CHEBI:36318 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	-0.65	ALOGPS
logP	-0.98	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.6	ChemAxon
pKa (Strongest Basic)	8.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	112.73 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	89.97 m³·mol⁻¹	ChemAxon
Polarizability	37.1 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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+H]+	188.64	30932474
DeepCCS	[M-H]-	186.282	30932474
DeepCCS	[M-2H]-	219.169	30932474
DeepCCS	[M+Na]+	194.734	30932474
AllCCS	[M+H]+	183.8	32859911
AllCCS	[M+H-H2O]+	181.3	32859911
AllCCS	[M+NH4]+	186.0	32859911
AllCCS	[M+Na]+	186.7	32859911
AllCCS	[M-H]-	184.4	32859911
AllCCS	[M+Na-2H]-	185.0	32859911
AllCCS	[M+HCOO]-	185.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diprotin A	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(C(C)CC)C(O)=O	3316.8	Standard polar	33892256
Diprotin A	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(C(C)CC)C(O)=O	2360.1	Standard non polar	33892256
Diprotin A	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(C(C)CC)C(O)=O	2533.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diprotin A,2TMS,isomer #1	CCC(C)C(NC(=O)C1CCCN1C(=O)C(N[Si](C)(C)C)C(C)CC)C(=O)O[Si](C)(C)C	2598.2	Semi standard non polar	33892256
Diprotin A,2TMS,isomer #1	CCC(C)C(NC(=O)C1CCCN1C(=O)C(N[Si](C)(C)C)C(C)CC)C(=O)O[Si](C)(C)C	2584.7	Standard non polar	33892256
Diprotin A,2TMS,isomer #1	CCC(C)C(NC(=O)C1CCCN1C(=O)C(N[Si](C)(C)C)C(C)CC)C(=O)O[Si](C)(C)C	3361.3	Standard polar	33892256
Diprotin A,2TMS,isomer #2	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C	2493.3	Semi standard non polar	33892256
Diprotin A,2TMS,isomer #2	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C	2621.8	Standard non polar	33892256
Diprotin A,2TMS,isomer #2	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C	3700.8	Standard polar	33892256
Diprotin A,2TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(C(=O)O)C(C)CC)[Si](C)(C)C	2569.1	Semi standard non polar	33892256
Diprotin A,2TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(C(=O)O)C(C)CC)[Si](C)(C)C	2595.2	Standard non polar	33892256
Diprotin A,2TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(C(=O)O)C(C)CC)[Si](C)(C)C	3338.7	Standard polar	33892256
Diprotin A,2TMS,isomer #4	CCC(C)C(NC(=O)C1CCCN1C(=O)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2752.2	Semi standard non polar	33892256
Diprotin A,2TMS,isomer #4	CCC(C)C(NC(=O)C1CCCN1C(=O)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2639.9	Standard non polar	33892256
Diprotin A,2TMS,isomer #4	CCC(C)C(NC(=O)C1CCCN1C(=O)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3560.3	Standard polar	33892256
Diprotin A,3TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C	2553.1	Semi standard non polar	33892256
Diprotin A,3TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C	2636.7	Standard non polar	33892256
Diprotin A,3TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C	3034.8	Standard polar	33892256
Diprotin A,3TMS,isomer #2	CCC(C)C(NC(=O)C1CCCN1C(=O)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2710.2	Semi standard non polar	33892256
Diprotin A,3TMS,isomer #2	CCC(C)C(NC(=O)C1CCCN1C(=O)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2694.5	Standard non polar	33892256
Diprotin A,3TMS,isomer #2	CCC(C)C(NC(=O)C1CCCN1C(=O)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3204.8	Standard polar	33892256
Diprotin A,3TMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C1CCCN1C(=O)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2731.3	Semi standard non polar	33892256
Diprotin A,3TMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C1CCCN1C(=O)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2700.6	Standard non polar	33892256
Diprotin A,3TMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C1CCCN1C(=O)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3199.3	Standard polar	33892256
Diprotin A,4TMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2740.8	Semi standard non polar	33892256
Diprotin A,4TMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2755.4	Standard non polar	33892256
Diprotin A,4TMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C(C(C)CC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2892.2	Standard polar	33892256
Diprotin A,2TBDMS,isomer #1	CCC(C)C(NC(=O)C1CCCN1C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)CC)C(=O)O[Si](C)(C)C(C)(C)C	3078.7	Semi standard non polar	33892256
Diprotin A,2TBDMS,isomer #1	CCC(C)C(NC(=O)C1CCCN1C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)CC)C(=O)O[Si](C)(C)C(C)(C)C	2950.5	Standard non polar	33892256
Diprotin A,2TBDMS,isomer #1	CCC(C)C(NC(=O)C1CCCN1C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)CC)C(=O)O[Si](C)(C)C(C)(C)C	3472.2	Standard polar	33892256
Diprotin A,2TBDMS,isomer #2	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C	2976.4	Semi standard non polar	33892256
Diprotin A,2TBDMS,isomer #2	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C	3000.2	Standard non polar	33892256
Diprotin A,2TBDMS,isomer #2	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C	3746.8	Standard polar	33892256
Diprotin A,2TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(C(C(=O)O)C(C)CC)[Si](C)(C)C(C)(C)C	3034.6	Semi standard non polar	33892256
Diprotin A,2TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(C(C(=O)O)C(C)CC)[Si](C)(C)C(C)(C)C	2940.6	Standard non polar	33892256
Diprotin A,2TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(C(C(=O)O)C(C)CC)[Si](C)(C)C(C)(C)C	3462.6	Standard polar	33892256
Diprotin A,2TBDMS,isomer #4	CCC(C)C(NC(=O)C1CCCN1C(=O)C(C(C)CC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3201.1	Semi standard non polar	33892256
Diprotin A,2TBDMS,isomer #4	CCC(C)C(NC(=O)C1CCCN1C(=O)C(C(C)CC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2995.3	Standard non polar	33892256
Diprotin A,2TBDMS,isomer #4	CCC(C)C(NC(=O)C1CCCN1C(=O)C(C(C)CC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3615.1	Standard polar	33892256
Diprotin A,3TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C	3214.7	Semi standard non polar	33892256
Diprotin A,3TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C	3164.5	Standard non polar	33892256
Diprotin A,3TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C	3319.7	Standard polar	33892256
Diprotin A,3TBDMS,isomer #2	CCC(C)C(NC(=O)C1CCCN1C(=O)C(C(C)CC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3391.4	Semi standard non polar	33892256
Diprotin A,3TBDMS,isomer #2	CCC(C)C(NC(=O)C1CCCN1C(=O)C(C(C)CC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3203.6	Standard non polar	33892256
Diprotin A,3TBDMS,isomer #2	CCC(C)C(NC(=O)C1CCCN1C(=O)C(C(C)CC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3407.7	Standard polar	33892256
Diprotin A,3TBDMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C1CCCN1C(=O)C(C(C)CC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3397.5	Semi standard non polar	33892256
Diprotin A,3TBDMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C1CCCN1C(=O)C(C(C)CC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3192.3	Standard non polar	33892256
Diprotin A,3TBDMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C1CCCN1C(=O)C(C(C)CC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3390.9	Standard polar	33892256
Diprotin A,4TBDMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(C(C)CC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3612.2	Semi standard non polar	33892256
Diprotin A,4TBDMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(C(C)CC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3430.3	Standard non polar	33892256
Diprotin A,4TBDMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C(C(C)CC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3244.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Diprotin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-9561000000-a07b30ff5a77b3719991	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diprotin A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diprotin A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diprotin A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diprotin A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diprotin A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diprotin A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diprotin A GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	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 - Diprotin A 10V, Positive-QTOF	splash10-002f-0069000000-f8b2b72fa6a89828ebb1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diprotin A 20V, Positive-QTOF	splash10-0229-9553000000-789a69f6e9e93e90d259	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diprotin A 40V, Positive-QTOF	splash10-00di-9000000000-60958f8f0a9b8e168c77	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diprotin A 10V, Negative-QTOF	splash10-0006-0009000000-a81cfff0d8e2eedc40ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diprotin A 20V, Negative-QTOF	splash10-001m-6967000000-adb06786ca6bc6944006	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diprotin A 40V, Negative-QTOF	splash10-06sm-9810000000-27fc7ba15d610effea7c	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

2996

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Diprotin A (HMDB0251473)

MOL for HMDB0251473 (Diprotin A)

3D MOL for HMDB0251473 (Diprotin A)

3D SDF for HMDB0251473 (Diprotin A)

3D-SDF for HMDB0251473 (Diprotin A)

PDB for HMDB0251473 (Diprotin A)

3D PDB for HMDB0251473 (Diprotin A)

SMILES for HMDB0251473 (Diprotin A)

INCHI for HMDB0251473 (Diprotin A)

Structure for HMDB0251473 (Diprotin A)

3D Structure for HMDB0251473 (Diprotin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra