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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:56:31 UTC

Update Date

2021-09-26 23:02:31 UTC

HMDB ID

HMDB0250833

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dalargin

Description

Dalargin belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a significant number of articles have been published on Dalargin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dalargin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dalargin 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

  Mrv1652309112109562D          

 52 53  0  0  0  0            999 V2000
    9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 36 38  1  0  0  0  0
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 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 48 51  1  0  0  0  0
 43 52  1  0  0  0  0
M  END

HMDB0250833
     RDKit          3D
Dalargin
103104  0  0  0  0  0  0  0  0999 V2000
   -2.7253    4.1907   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217    3.6571   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499    3.6379   -1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754    2.4191    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    1.2297    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008    1.4360    0.0517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    0.8164   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564    0.0468   -1.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    0.9035   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5259   -1.1990   -2.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   -0.7610   -3.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442   -2.5314   -2.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321   -2.8247   -1.8563 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -2.0204   -1.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -1.0859   -2.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9413   -0.0563   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    0.3831    0.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    0.7270   -1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3046    1.9393   -0.5366 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3266   -0.0430   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 50  1  0
 50 51  2  0
 50 52  1  0
 16 11  1  0
 38 32  1  0
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  1 54  1  0
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 45 97  1  0
 45 98  1  0
 48 99  1  0
 48100  1  0
 49101  1  0
 49102  1  0
 52103  1  0
M  END

  Mrv1652309112109562D          

 52 53  0  0  0  0            999 V2000
    9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    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
  2  4  1  0  0  0  0
  4  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 48 51  1  0  0  0  0
 43 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250833

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CCCN=C(N)N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H51N9O8/c1-20(2)16-27(32(49)43-26(34(51)52)10-7-15-39-35(37)38)44-33(50)28(18-22-8-5-4-6-9-22)42-29(46)19-40-30(47)21(3)41-31(48)25(36)17-23-11-13-24(45)14-12-23/h4-6,8-9,11-14,20-21,25-28,45H,7,10,15-19,36H2,1-3H3,(H,40,47)(H,41,48)(H,42,46)(H,43,49)(H,44,50)(H,51,52)(H4,37,38,39)

> <INCHI_KEY>
GDPHPXYFLPDZGH-UHFFFAOYSA-N

> <FORMULA>
C35H51N9O8

> <MOLECULAR_WEIGHT>
725.848

> <EXACT_MASS>
725.386059638

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
76.67198928019727

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido}-5-[(diaminomethylidene)amino]pentanoic acid

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-2.3191714090597135

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.502706936691785

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5965673907551428

> <JCHEM_PKA_STRONGEST_BASIC>
11.223199692444936

> <JCHEM_POLAR_SURFACE_AREA>
293.44999999999993

> <JCHEM_REFRACTIVITY>
190.51590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido}-5-[(diaminomethylidene)amino]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250833
     RDKit          3D
Dalargin
103104  0  0  0  0  0  0  0  0999 V2000
   -2.7253    4.1907   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217    3.6571   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499    3.6379   -1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754    2.4191    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    1.2297    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008    1.4360    0.0517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    0.8164   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564    0.0468   -1.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    0.9035   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407    1.7323   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050    3.1844   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232    3.8628    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    5.2354    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446    5.9623   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    5.3076   -1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623    3.9393   -1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   -0.4230   -1.5271 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259   -1.1990   -2.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   -0.7610   -3.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442   -2.5314   -2.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321   -2.8247   -1.8563 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -2.0204   -1.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -1.0859   -2.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067   -2.0924   -0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9067   -3.4777   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4617   -1.2290   -1.2902 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9413   -0.0563   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    0.3831    0.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    0.7270   -1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3046    1.9393   -0.5366 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3266   -0.0430   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8274   -0.4549   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6709    0.3943    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1795    0.0482    1.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8743   -1.1727    2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3919   -1.5443    3.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0565   -2.0209    1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468   -1.6729    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671    0.1760    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008   -0.2699    1.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9929   -0.2492    1.4482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563   -1.2237    2.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159   -2.5478    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8465   -2.3117    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2797   -3.5587    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7456   -4.6022    0.9470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9906   -4.5773    1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8693   -3.5497    0.8748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4680   -5.5906    2.1907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5056   -0.7081    3.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0433    0.4221    2.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0742   -1.4083    4.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873    3.6063   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869    5.2766   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    4.2778    0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751    4.4465    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9277    3.3826   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528    2.9594   -2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8155    4.6880   -1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2662    2.1740    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8175    2.6969    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488    0.7759   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928    2.0425    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496    1.3337   -2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    1.4587   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    1.3376    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430    3.3050    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    5.7434    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521    7.0512   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162    5.9057   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473    3.4430   -2.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -0.7641   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6545   -2.5443   -3.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -3.3064   -2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -3.6005   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -1.6884    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138   -4.0874   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612   -4.0086   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7803   -3.3865    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9500   -1.5477   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024    1.1052   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649    2.2637   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228    2.7177   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1075    0.5846   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1566   -0.9798   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9071    1.3669    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263    0.7320    2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193   -1.2929    4.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8048   -2.9917    2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9075   -2.3434   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8035    0.1531    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927   -1.4731    3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9919   -3.2367    2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864   -2.9116    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7398   -1.8873    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920   -1.5373    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0417   -3.3302   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3821   -3.9296   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1451   -3.5637   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2280   -2.8116    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2654   -6.5942    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0899   -5.3171    3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7388   -2.1386    4.1023 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
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
  5 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 47 49  1  0
 42 50  1  0
 50 51  2  0
 50 52  1  0
 16 11  1  0
 38 32  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  6 63  1  0
  9 64  1  0
 10 65  1  0
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 12 67  1  0
 13 68  1  0
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 15 70  1  0
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 21 75  1  0
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 25 78  1  0
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 29 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  0
 31 85  1  0
 33 86  1  0
 34 87  1  0
 36 88  1  0
 37 89  1  0
 38 90  1  0
 41 91  1  0
 42 92  1  0
 43 93  1  0
 43 94  1  0
 44 95  1  0
 44 96  1  0
 45 97  1  0
 45 98  1  0
 48 99  1  0
 48100  1  0
 49101  1  0
 49102  1  0
 52103  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      17.338 -25.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672 -26.180   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672 -27.720   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.005 -25.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.672 -21.560   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      17.338 -23.870   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      12.003 -25.410   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      10.669 -27.720   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       9.336 -25.410   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.670 -20.790   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      17.338 -20.790   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      21.339 -23.100   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      22.673 -25.410   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      25.340 -23.870   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      26.674 -21.560   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      29.341 -23.100   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      30.675 -23.870   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      30.675 -25.410   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      33.342 -23.870   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      34.676 -21.560   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      36.009 -23.870   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      37.343 -23.100   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      38.677 -23.870   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      40.010 -23.100   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      41.344 -23.870   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      41.344 -25.410   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      40.010 -26.180   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      38.677 -25.410   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      42.678 -26.180   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0      36.009 -25.410   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    9   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    5   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   23   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   48                                                            
CONECT   52   43                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  106    0
END

COMPND    HMDB0250833
HETATM    1  C1  UNL     1      -2.725   4.191  -0.333  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.122   3.657  -0.215  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.850   3.638  -1.530  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.175   2.419   0.582  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.427   1.230   0.143  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.001   1.436   0.052  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.226   0.816  -0.966  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.956   0.047  -1.732  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.182   0.903  -1.270  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.141   1.732  -0.580  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.005   3.184  -0.568  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.523   3.863   0.510  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.389   5.235   0.508  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.745   5.962  -0.602  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.235   5.308  -1.713  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.362   3.939  -1.689  1.00  0.00           C  
HETATM   17  N2  UNL     1       0.775  -0.423  -1.527  1.00  0.00           N  
HETATM   18  C15 UNL     1       0.526  -1.199  -2.672  1.00  0.00           C  
HETATM   19  O2  UNL     1      -0.255  -0.761  -3.544  1.00  0.00           O  
HETATM   20  C16 UNL     1       1.144  -2.531  -2.890  1.00  0.00           C  
HETATM   21  N3  UNL     1       2.132  -2.825  -1.856  1.00  0.00           N  
HETATM   22  C17 UNL     1       3.275  -2.020  -1.796  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.360  -1.086  -2.675  1.00  0.00           O  
HETATM   24  C18 UNL     1       4.407  -2.092  -0.863  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.907  -3.478  -0.603  1.00  0.00           C  
HETATM   26  N4  UNL     1       5.462  -1.229  -1.290  1.00  0.00           N  
HETATM   27  C20 UNL     1       5.941  -0.056  -0.712  1.00  0.00           C  
HETATM   28  O4  UNL     1       5.443   0.383   0.368  1.00  0.00           O  
HETATM   29  C21 UNL     1       7.040   0.727  -1.322  1.00  0.00           C  
HETATM   30  N5  UNL     1       7.305   1.939  -0.537  1.00  0.00           N  
HETATM   31  C22 UNL     1       8.327  -0.043  -1.444  1.00  0.00           C  
HETATM   32  C23 UNL     1       8.827  -0.455  -0.135  1.00  0.00           C  
HETATM   33  C24 UNL     1       9.671   0.394   0.607  1.00  0.00           C  
HETATM   34  C25 UNL     1      10.179   0.048   1.825  1.00  0.00           C  
HETATM   35  C26 UNL     1       9.874  -1.173   2.378  1.00  0.00           C  
HETATM   36  O5  UNL     1      10.392  -1.544   3.636  1.00  0.00           O  
HETATM   37  C27 UNL     1       9.057  -2.021   1.682  1.00  0.00           C  
HETATM   38  C28 UNL     1       8.547  -1.673   0.459  1.00  0.00           C  
HETATM   39  C29 UNL     1      -3.667   0.176   1.222  1.00  0.00           C  
HETATM   40  O6  UNL     1      -2.701  -0.270   1.859  1.00  0.00           O  
HETATM   41  N6  UNL     1      -4.993  -0.249   1.448  1.00  0.00           N  
HETATM   42  C30 UNL     1      -5.356  -1.224   2.432  1.00  0.00           C  
HETATM   43  C31 UNL     1      -5.716  -2.548   1.726  1.00  0.00           C  
HETATM   44  C32 UNL     1      -6.847  -2.312   0.781  1.00  0.00           C  
HETATM   45  C33 UNL     1      -7.280  -3.559   0.066  1.00  0.00           C  
HETATM   46  N7  UNL     1      -7.746  -4.602   0.947  1.00  0.00           N  
HETATM   47  C34 UNL     1      -8.991  -4.577   1.322  1.00  0.00           C  
HETATM   48  N8  UNL     1      -9.869  -3.550   0.875  1.00  0.00           N  
HETATM   49  N9  UNL     1      -9.468  -5.591   2.191  1.00  0.00           N  
HETATM   50  C35 UNL     1      -6.506  -0.708   3.182  1.00  0.00           C  
HETATM   51  O7  UNL     1      -7.043   0.422   2.911  1.00  0.00           O  
HETATM   52  O8  UNL     1      -7.074  -1.408   4.220  1.00  0.00           O  
HETATM   53  H1  UNL     1      -2.087   3.606  -0.993  1.00  0.00           H  
HETATM   54  H2  UNL     1      -2.787   5.277  -0.660  1.00  0.00           H  
HETATM   55  H3  UNL     1      -2.330   4.278   0.725  1.00  0.00           H  
HETATM   56  H4  UNL     1      -4.675   4.446   0.397  1.00  0.00           H  
HETATM   57  H5  UNL     1      -5.928   3.383  -1.384  1.00  0.00           H  
HETATM   58  H6  UNL     1      -4.453   2.959  -2.275  1.00  0.00           H  
HETATM   59  H7  UNL     1      -4.816   4.688  -1.940  1.00  0.00           H  
HETATM   60  H8  UNL     1      -5.266   2.174   0.776  1.00  0.00           H  
HETATM   61  H9  UNL     1      -3.817   2.697   1.625  1.00  0.00           H  
HETATM   62  H10 UNL     1      -3.749   0.776  -0.819  1.00  0.00           H  
HETATM   63  H11 UNL     1      -1.593   2.043   0.774  1.00  0.00           H  
HETATM   64  H12 UNL     1       0.150   1.334  -2.376  1.00  0.00           H  
HETATM   65  H13 UNL     1       2.184   1.459  -0.976  1.00  0.00           H  
HETATM   66  H14 UNL     1       1.225   1.338   0.498  1.00  0.00           H  
HETATM   67  H15 UNL     1       0.243   3.305   1.425  1.00  0.00           H  
HETATM   68  H16 UNL     1       0.013   5.743   1.358  1.00  0.00           H  
HETATM   69  H17 UNL     1       0.652   7.051  -0.638  1.00  0.00           H  
HETATM   70  H18 UNL     1       1.516   5.906  -2.595  1.00  0.00           H  
HETATM   71  H19 UNL     1       1.747   3.443  -2.560  1.00  0.00           H  
HETATM   72  H20 UNL     1       1.418  -0.764  -0.771  1.00  0.00           H  
HETATM   73  H21 UNL     1       1.654  -2.544  -3.869  1.00  0.00           H  
HETATM   74  H22 UNL     1       0.371  -3.306  -2.854  1.00  0.00           H  
HETATM   75  H23 UNL     1       2.015  -3.601  -1.177  1.00  0.00           H  
HETATM   76  H24 UNL     1       4.005  -1.688   0.118  1.00  0.00           H  
HETATM   77  H25 UNL     1       4.114  -4.087  -0.080  1.00  0.00           H  
HETATM   78  H26 UNL     1       5.161  -4.009  -1.533  1.00  0.00           H  
HETATM   79  H27 UNL     1       5.780  -3.386   0.103  1.00  0.00           H  
HETATM   80  H28 UNL     1       5.950  -1.548  -2.200  1.00  0.00           H  
HETATM   81  H29 UNL     1       6.702   1.105  -2.335  1.00  0.00           H  
HETATM   82  H30 UNL     1       6.465   2.264  -0.035  1.00  0.00           H  
HETATM   83  H31 UNL     1       7.623   2.718  -1.180  1.00  0.00           H  
HETATM   84  H32 UNL     1       9.107   0.585  -1.952  1.00  0.00           H  
HETATM   85  H33 UNL     1       8.157  -0.980  -2.066  1.00  0.00           H  
HETATM   86  H34 UNL     1       9.907   1.367   0.152  1.00  0.00           H  
HETATM   87  H35 UNL     1      10.826   0.732   2.361  1.00  0.00           H  
HETATM   88  H36 UNL     1       9.819  -1.293   4.444  1.00  0.00           H  
HETATM   89  H37 UNL     1       8.805  -2.992   2.098  1.00  0.00           H  
HETATM   90  H38 UNL     1       7.907  -2.343  -0.083  1.00  0.00           H  
HETATM   91  H39 UNL     1      -5.803   0.153   0.881  1.00  0.00           H  
HETATM   92  H40 UNL     1      -4.493  -1.473   3.102  1.00  0.00           H  
HETATM   93  H41 UNL     1      -5.992  -3.237   2.574  1.00  0.00           H  
HETATM   94  H42 UNL     1      -4.786  -2.912   1.293  1.00  0.00           H  
HETATM   95  H43 UNL     1      -7.740  -1.887   1.272  1.00  0.00           H  
HETATM   96  H44 UNL     1      -6.492  -1.537   0.059  1.00  0.00           H  
HETATM   97  H45 UNL     1      -8.042  -3.330  -0.734  1.00  0.00           H  
HETATM   98  H46 UNL     1      -6.382  -3.930  -0.501  1.00  0.00           H  
HETATM   99  H47 UNL     1     -10.145  -3.564  -0.140  1.00  0.00           H  
HETATM  100  H48 UNL     1     -10.228  -2.812   1.517  1.00  0.00           H  
HETATM  101  H49 UNL     1      -9.265  -6.594   2.100  1.00  0.00           H  
HETATM  102  H50 UNL     1     -10.090  -5.317   3.008  1.00  0.00           H  
HETATM  103  H51 UNL     1      -7.739  -2.139   4.102  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3    4   56
CONECT    3   57   58   59
CONECT    4    5   60   61
CONECT    5    6   39   62
CONECT    6    7   63
CONECT    7    8    8    9
CONECT    9   10   17   64
CONECT   10   11   65   66
CONECT   11   12   12   16
CONECT   12   13   67
CONECT   13   14   14   68
CONECT   14   15   69
CONECT   15   16   16   70
CONECT   16   71
CONECT   17   18   72
CONECT   18   19   19   20
CONECT   20   21   73   74
CONECT   21   22   75
CONECT   22   23   23   24
CONECT   24   25   26   76
CONECT   25   77   78   79
CONECT   26   27   80
CONECT   27   28   28   29
CONECT   29   30   31   81
CONECT   30   82   83
CONECT   31   32   84   85
CONECT   32   33   33   38
CONECT   33   34   86
CONECT   34   35   35   87
CONECT   35   36   37
CONECT   36   88
CONECT   37   38   38   89
CONECT   38   90
CONECT   39   40   40   41
CONECT   41   42   91
CONECT   42   43   50   92
CONECT   43   44   93   94
CONECT   44   45   95   96
CONECT   45   46   97   98
CONECT   46   47   47
CONECT   47   48   49
CONECT   48   99  100
CONECT   49  101  102
CONECT   50   51   51   52
CONECT   52  103
END

HMDB0250833
     RDKit          3D
Dalargin
103104  0  0  0  0  0  0  0  0999 V2000
   -2.7253    4.1907   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217    3.6571   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499    3.6379   -1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754    2.4191    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    1.2297    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008    1.4360    0.0517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    0.8164   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564    0.0468   -1.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    0.9035   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407    1.7323   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050    3.1844   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232    3.8628    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    5.2354    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446    5.9623   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    5.3076   -1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623    3.9393   -1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   -0.4230   -1.5271 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259   -1.1990   -2.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   -0.7610   -3.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442   -2.5314   -2.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321   -2.8247   -1.8563 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -2.0204   -1.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -1.0859   -2.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067   -2.0924   -0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9067   -3.4777   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4617   -1.2290   -1.2902 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9413   -0.0563   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    0.3831    0.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    0.7270   -1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3046    1.9393   -0.5366 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3266   -0.0430   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8274   -0.4549   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6709    0.3943    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1795    0.0482    1.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8743   -1.1727    2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3919   -1.5443    3.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0565   -2.0209    1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468   -1.6729    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671    0.1760    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008   -0.2699    1.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9929   -0.2492    1.4482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563   -1.2237    2.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159   -2.5478    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8465   -2.3117    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2797   -3.5587    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7456   -4.6022    0.9470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9906   -4.5773    1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8693   -3.5497    0.8748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4680   -5.5906    2.1907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5056   -0.7081    3.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0433    0.4221    2.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0742   -1.4083    4.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873    3.6063   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869    5.2766   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    4.2778    0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751    4.4465    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9277    3.3826   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528    2.9594   -2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8155    4.6880   -1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2662    2.1740    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8175    2.6969    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488    0.7759   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928    2.0425    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496    1.3337   -2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    1.4587   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    1.3376    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430    3.3050    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    5.7434    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521    7.0512   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162    5.9057   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473    3.4430   -2.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -0.7641   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6545   -2.5443   -3.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -3.3064   -2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -3.6005   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -1.6884    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138   -4.0874   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612   -4.0086   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7803   -3.3865    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9500   -1.5477   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024    1.1052   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649    2.2637   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228    2.7177   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1075    0.5846   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1566   -0.9798   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9071    1.3669    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263    0.7320    2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193   -1.2929    4.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8048   -2.9917    2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9075   -2.3434   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8035    0.1531    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927   -1.4731    3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9919   -3.2367    2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864   -2.9116    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7398   -1.8873    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920   -1.5373    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0417   -3.3302   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3821   -3.9296   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1451   -3.5637   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2280   -2.8116    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2654   -6.5942    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0899   -5.3171    3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7388   -2.1386    4.1023 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
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
  5 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 47 49  1  0
 42 50  1  0
 50 51  2  0
 50 52  1  0
 16 11  1  0
 38 32  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  6 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 12 67  1  0
 13 68  1  0
 14 69  1  0
 15 70  1  0
 16 71  1  0
 17 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  0
 31 85  1  0
 33 86  1  0
 34 87  1  0
 36 88  1  0
 37 89  1  0
 38 90  1  0
 41 91  1  0
 42 92  1  0
 43 93  1  0
 43 94  1  0
 44 95  1  0
 44 96  1  0
 45 97  1  0
 45 98  1  0
 48 99  1  0
 48100  1  0
 49101  1  0
 49102  1  0
 52103  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₅H₅₁N₉O₈

Average Molecular Weight

725.848

Monoisotopic Molecular Weight

725.386059638

IUPAC Name

2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido}-5-[(diaminomethylidene)amino]pentanoic acid

Traditional Name

2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido}-5-[(diaminomethylidene)amino]pentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CCCN=C(N)N)C(O)=O

InChI Identifier

InChI=1S/C35H51N9O8/c1-20(2)16-27(32(49)43-26(34(51)52)10-7-15-39-35(37)38)44-33(50)28(18-22-8-5-4-6-9-22)42-29(46)19-40-30(47)21(3)41-31(48)25(36)17-23-11-13-24(45)14-12-23/h4-6,8-9,11-14,20-21,25-28,45H,7,10,15-19,36H2,1-3H3,(H,40,47)(H,41,48)(H,42,46)(H,43,49)(H,44,50)(H,51,52)(H4,37,38,39)

InChI Key

GDPHPXYFLPDZGH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Tyrosine or derivatives
Phenylalanine or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
Aralkylamine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Fatty amide
N-acyl-amine
Benzenoid
Monocyclic benzene moiety
Amino acid or derivatives
Amino acid
Carboxamide group
Guanidine
Secondary carboxylic acid amide
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Carboxylic acid
Carboximidamide
Primary aliphatic amine
Amine
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	-1.6	ALOGPS
logP	-2.3	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.6	ChemAxon
pKa (Strongest Basic)	11.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	293.45 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	190.52 m³·mol⁻¹	ChemAxon
Polarizability	76.67 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	266.21	30932474
DeepCCS	[M-H]-	264.385	30932474
DeepCCS	[M-2H]-	297.628	30932474
DeepCCS	[M+Na]+	271.816	30932474
AllCCS	[M+H]+	265.7	32859911
AllCCS	[M+H-H2O]+	265.6	32859911
AllCCS	[M+NH4]+	265.8	32859911
AllCCS	[M+Na]+	265.8	32859911
AllCCS	[M-H]-	245.0	32859911
AllCCS	[M+Na-2H]-	249.3	32859911
AllCCS	[M+HCOO]-	254.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dalargin	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CCCN=C(N)N)C(O)=O	5960.4	Standard polar	33892256
Dalargin	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CCCN=C(N)N)C(O)=O	3961.9	Standard non polar	33892256
Dalargin	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CCCN=C(N)N)C(O)=O	6380.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dalargin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalargin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalargin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalargin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalargin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalargin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalargin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalargin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalargin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalargin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalargin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalargin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalargin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalargin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalargin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalargin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalargin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalargin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalargin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalargin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalargin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalargin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalargin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalargin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalargin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	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 - Dalargin 10V, Positive-QTOF	splash10-0gy9-0940040500-b20d5cca02df303a0af3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dalargin 20V, Positive-QTOF	splash10-03dr-4529260000-5029015ce14fa8ba039a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dalargin 40V, Positive-QTOF	splash10-01w4-5913000000-61cc7f784bb45440154d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dalargin 10V, Negative-QTOF	splash10-00di-1200144900-c9043d6a53bb932188e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dalargin 20V, Negative-QTOF	splash10-0a4i-3961582200-89e8ca8e74fceda44ef8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dalargin 40V, Negative-QTOF	splash10-02fx-9800200000-3458da0843f3f114337f	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

3034008

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3806994

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 Dalargin (HMDB0250833)

MOL for HMDB0250833 (Dalargin)

3D MOL for HMDB0250833 (Dalargin)

3D SDF for HMDB0250833 (Dalargin)

3D-SDF for HMDB0250833 (Dalargin)

PDB for HMDB0250833 (Dalargin)

3D PDB for HMDB0250833 (Dalargin)

SMILES for HMDB0250833 (Dalargin)

INCHI for HMDB0250833 (Dalargin)

Structure for HMDB0250833 (Dalargin)

3D Structure for HMDB0250833 (Dalargin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra