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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:31:35 UTC

Update Date

2021-09-26 23:11:42 UTC

HMDB ID

HMDB0256202

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pegnivacogin

Description

Pegnivacogin, also known as RB006 compound, belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review a significant number of articles have been published on Pegnivacogin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pegnivacogin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pegnivacogin 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

  Mrv1652309112118312D          

 35 34  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8874    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.9533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    8.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    9.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0256202
     RDKit          3D
Pegnivacogin
 75 74  0  0  0  0  0  0  0  0999 V2000
    9.6732    0.4114    3.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5574    0.7204    2.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8324   -1.3093   -2.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112118312D          

 35 34  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256202

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCOP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H40N3O11P/c1-30-13-15-32-19(25)22-11-7-5-9-17(23-20(26)33-16-14-31-2)18(24)21-10-6-3-4-8-12-34-35(27,28)29/h17H,3-16H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)(H2,27,28,29)

> <INCHI_KEY>
QGVYYLZOAMMKAH-UHFFFAOYSA-N

> <FORMULA>
C20H40N3O11P

> <MOLECULAR_WEIGHT>
529.524

> <EXACT_MASS>
529.240046118

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.67521605260275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({6-[2,6-bis({[(2-methoxyethoxy)carbonyl]amino})hexanamido]hexyl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
0.1412376070000001

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.831846508359505

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.808637640346241

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3041811739103415

> <JCHEM_POLAR_SURFACE_AREA>
190.98

> <JCHEM_REFRACTIVITY>
124.62739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[2,6-bis({[(2-methoxyethoxy)carbonyl]amino})hexanamido]hexyl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256202
     RDKit          3D
Pegnivacogin
 75 74  0  0  0  0  0  0  0  0999 V2000
    9.6732    0.4114    3.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5574    0.7204    2.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3349    0.4568    1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895   -1.0019    1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7569   -1.3436    1.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857   -1.1681   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658   -0.6490   -1.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094   -1.5383   -0.7934 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324   -1.3093   -2.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -1.7394   -2.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -0.9552   -1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -1.3625   -2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769   -0.5310   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525    0.8761   -1.5462 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854    1.7617   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    1.2862    0.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472    3.1032   -0.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    4.0275    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    4.0441    1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197    4.3964    0.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393    5.6558    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -0.9556   -1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085   -0.0855   -2.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166   -2.3033   -1.5177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -2.7236   -1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596   -2.0066   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615   -2.4429   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4540   -1.7202   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2212   -1.9972    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2860   -1.2326    1.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0979    0.1163    1.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2415    1.0191    2.2699 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.6072    1.6422    3.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5249    0.0486    2.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8575    2.2779    1.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9554    0.9626    4.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6941    0.7714    3.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877   -0.6790    3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3643    0.7968    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5854    1.1027    1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -1.2678    2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8415   -1.5749    1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987   -1.9587   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790   -0.2240   -2.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841   -1.8872   -2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -2.8218   -2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174   -1.5709   -3.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    0.1345   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119   -1.1610   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800   -2.4367   -2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252   -1.1276   -3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   -0.7309   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336    1.2357   -2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251    5.0184   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    3.5914    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682    4.8240    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    3.0855    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109    5.8010   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398    5.9695   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    6.3468    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -2.9859   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495   -2.5536   -2.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026   -3.8371   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341   -2.2267    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9805   -0.9379   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5577   -3.5510   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6429   -2.2378   -2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5102   -1.9258   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2887   -0.6240   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2417   -1.6366    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2817   -3.0752    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3072   -1.5551    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1847   -1.4331    2.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9799   -0.3661    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8805    1.9678    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  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  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 34 74  1  0
 35 75  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      15.813  10.669   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.146  11.439   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      21.147  10.669   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      22.481  12.979   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      23.815  10.669   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      31.817   9.129   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      33.150  11.439   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      42.486  10.669   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      43.820  11.439   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      45.154  12.209   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      44.590  10.106   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      43.050  12.773   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      30.483  12.979   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      29.149  13.749   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      27.816  12.979   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      29.149  15.289   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      27.816  16.059   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.816  17.599   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      26.482  18.369   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      26.482  19.909   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   28                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   13   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

COMPND    HMDB0256202
HETATM    1  C1  UNL     1       9.673   0.411   3.370  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.557   0.720   2.037  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.335   0.457   1.479  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.990  -1.002   1.582  1.00  0.00           C  
HETATM    5  O2  UNL     1       6.757  -1.344   1.033  1.00  0.00           O  
HETATM    6  C4  UNL     1       6.386  -1.168  -0.292  1.00  0.00           C  
HETATM    7  O3  UNL     1       7.266  -0.649  -1.044  1.00  0.00           O  
HETATM    8  N1  UNL     1       5.109  -1.538  -0.793  1.00  0.00           N  
HETATM    9  C5  UNL     1       4.832  -1.309  -2.191  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.461  -1.739  -2.593  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.448  -0.955  -1.786  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.025  -1.362  -2.166  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.077  -0.531  -1.315  1.00  0.00           C  
HETATM   14  N2  UNL     1       0.252   0.876  -1.546  1.00  0.00           N  
HETATM   15  C10 UNL     1       0.585   1.762  -0.464  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.720   1.286   0.688  1.00  0.00           O  
HETATM   17  O5  UNL     1       0.747   3.103  -0.719  1.00  0.00           O  
HETATM   18  C11 UNL     1       1.070   4.028   0.290  1.00  0.00           C  
HETATM   19  C12 UNL     1      -0.019   4.044   1.326  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.220   4.396   0.747  1.00  0.00           O  
HETATM   21  C13 UNL     1      -1.139   5.656   0.199  1.00  0.00           C  
HETATM   22  C14 UNL     1      -1.321  -0.956  -1.669  1.00  0.00           C  
HETATM   23  O7  UNL     1      -2.108  -0.085  -2.097  1.00  0.00           O  
HETATM   24  N3  UNL     1      -1.717  -2.303  -1.518  1.00  0.00           N  
HETATM   25  C15 UNL     1      -3.047  -2.724  -1.846  1.00  0.00           C  
HETATM   26  C16 UNL     1      -4.060  -2.007  -0.978  1.00  0.00           C  
HETATM   27  C17 UNL     1      -5.461  -2.443  -1.308  1.00  0.00           C  
HETATM   28  C18 UNL     1      -6.454  -1.720  -0.460  1.00  0.00           C  
HETATM   29  C19 UNL     1      -6.221  -1.997   0.996  1.00  0.00           C  
HETATM   30  C20 UNL     1      -7.286  -1.233   1.770  1.00  0.00           C  
HETATM   31  O8  UNL     1      -7.098   0.116   1.449  1.00  0.00           O  
HETATM   32  P1  UNL     1      -8.242   1.019   2.270  1.00  0.00           P  
HETATM   33  O9  UNL     1      -7.607   1.642   3.496  1.00  0.00           O  
HETATM   34  O10 UNL     1      -9.525   0.049   2.782  1.00  0.00           O  
HETATM   35  O11 UNL     1      -8.857   2.278   1.315  1.00  0.00           O  
HETATM   36  H1  UNL     1       8.955   0.963   4.017  1.00  0.00           H  
HETATM   37  H2  UNL     1      10.694   0.771   3.690  1.00  0.00           H  
HETATM   38  H3  UNL     1       9.688  -0.679   3.572  1.00  0.00           H  
HETATM   39  H4  UNL     1       8.364   0.797   0.423  1.00  0.00           H  
HETATM   40  H5  UNL     1       7.585   1.103   1.992  1.00  0.00           H  
HETATM   41  H6  UNL     1       7.958  -1.268   2.665  1.00  0.00           H  
HETATM   42  H7  UNL     1       8.842  -1.575   1.162  1.00  0.00           H  
HETATM   43  H8  UNL     1       4.399  -1.959  -0.186  1.00  0.00           H  
HETATM   44  H9  UNL     1       4.979  -0.224  -2.465  1.00  0.00           H  
HETATM   45  H10 UNL     1       5.584  -1.887  -2.795  1.00  0.00           H  
HETATM   46  H11 UNL     1       3.376  -2.822  -2.422  1.00  0.00           H  
HETATM   47  H12 UNL     1       3.317  -1.571  -3.678  1.00  0.00           H  
HETATM   48  H13 UNL     1       2.545   0.135  -1.945  1.00  0.00           H  
HETATM   49  H14 UNL     1       2.612  -1.161  -0.713  1.00  0.00           H  
HETATM   50  H15 UNL     1       0.880  -2.437  -2.015  1.00  0.00           H  
HETATM   51  H16 UNL     1       0.825  -1.128  -3.221  1.00  0.00           H  
HETATM   52  H17 UNL     1       0.241  -0.731  -0.238  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.134   1.236  -2.510  1.00  0.00           H  
HETATM   54  H19 UNL     1       1.325   5.018  -0.119  1.00  0.00           H  
HETATM   55  H20 UNL     1       2.016   3.591   0.767  1.00  0.00           H  
HETATM   56  H21 UNL     1       0.268   4.824   2.097  1.00  0.00           H  
HETATM   57  H22 UNL     1      -0.075   3.086   1.874  1.00  0.00           H  
HETATM   58  H23 UNL     1      -0.411   5.801  -0.597  1.00  0.00           H  
HETATM   59  H24 UNL     1      -2.140   5.970  -0.201  1.00  0.00           H  
HETATM   60  H25 UNL     1      -0.844   6.347   1.034  1.00  0.00           H  
HETATM   61  H26 UNL     1      -0.984  -2.986  -1.150  1.00  0.00           H  
HETATM   62  H27 UNL     1      -3.250  -2.554  -2.921  1.00  0.00           H  
HETATM   63  H28 UNL     1      -3.103  -3.837  -1.682  1.00  0.00           H  
HETATM   64  H29 UNL     1      -3.834  -2.227   0.088  1.00  0.00           H  
HETATM   65  H30 UNL     1      -3.980  -0.938  -1.148  1.00  0.00           H  
HETATM   66  H31 UNL     1      -5.558  -3.551  -1.131  1.00  0.00           H  
HETATM   67  H32 UNL     1      -5.643  -2.238  -2.392  1.00  0.00           H  
HETATM   68  H33 UNL     1      -7.510  -1.926  -0.760  1.00  0.00           H  
HETATM   69  H34 UNL     1      -6.289  -0.624  -0.603  1.00  0.00           H  
HETATM   70  H35 UNL     1      -5.242  -1.637   1.356  1.00  0.00           H  
HETATM   71  H36 UNL     1      -6.282  -3.075   1.249  1.00  0.00           H  
HETATM   72  H37 UNL     1      -8.307  -1.555   1.475  1.00  0.00           H  
HETATM   73  H38 UNL     1      -7.185  -1.433   2.847  1.00  0.00           H  
HETATM   74  H39 UNL     1      -9.980  -0.366   2.004  1.00  0.00           H  
HETATM   75  H40 UNL     1      -8.881   1.968   0.373  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   22   52
CONECT   14   15   53
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   54   55
CONECT   19   20   56   57
CONECT   20   21
CONECT   21   58   59   60
CONECT   22   23   23   24
CONECT   24   25   61
CONECT   25   26   62   63
CONECT   26   27   64   65
CONECT   27   28   66   67
CONECT   28   29   68   69
CONECT   29   30   70   71
CONECT   30   31   72   73
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   74
CONECT   35   75
END

HMDB0256202
     RDKit          3D
Pegnivacogin
 75 74  0  0  0  0  0  0  0  0999 V2000
    9.6732    0.4114    3.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5574    0.7204    2.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3349    0.4568    1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895   -1.0019    1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7569   -1.3436    1.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857   -1.1681   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658   -0.6490   -1.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094   -1.5383   -0.7934 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324   -1.3093   -2.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -1.7394   -2.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -0.9552   -1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -1.3625   -2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769   -0.5310   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525    0.8761   -1.5462 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854    1.7617   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    1.2862    0.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472    3.1032   -0.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    4.0275    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    4.0441    1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197    4.3964    0.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393    5.6558    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -0.9556   -1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085   -0.0855   -2.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166   -2.3033   -1.5177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -2.7236   -1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596   -2.0066   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615   -2.4429   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4540   -1.7202   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2212   -1.9972    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2860   -1.2326    1.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0979    0.1163    1.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2415    1.0191    2.2699 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.6072    1.6422    3.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5249    0.0486    2.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8575    2.2779    1.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9554    0.9626    4.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6941    0.7714    3.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877   -0.6790    3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3643    0.7968    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5854    1.1027    1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -1.2678    2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8415   -1.5749    1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987   -1.9587   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790   -0.2240   -2.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841   -1.8872   -2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -2.8218   -2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174   -1.5709   -3.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    0.1345   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119   -1.1610   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800   -2.4367   -2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252   -1.1276   -3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   -0.7309   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336    1.2357   -2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251    5.0184   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    3.5914    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682    4.8240    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    3.0855    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109    5.8010   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398    5.9695   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    6.3468    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -2.9859   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495   -2.5536   -2.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026   -3.8371   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341   -2.2267    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9805   -0.9379   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5577   -3.5510   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6429   -2.2378   -2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5102   -1.9258   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2887   -0.6240   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2417   -1.6366    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2817   -3.0752    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3072   -1.5551    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1847   -1.4331    2.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9799   -0.3661    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8805    1.9678    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  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  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 34 74  1  0
 35 75  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,6-Bis({[hydroxy(2-methoxyethoxy)methylidene]amino})-N-[6-(phosphonooxy)hexyl]hexanimidate	HMDB
RB006 Compound	HMDB

Chemical Formula

C₂₀H₄₀N₃O₁₁P

Average Molecular Weight

529.524

Monoisotopic Molecular Weight

529.240046118

IUPAC Name

({6-[2,6-bis({[(2-methoxyethoxy)carbonyl]amino})hexanamido]hexyl}oxy)phosphonic acid

Traditional Name

{6-[2,6-bis({[(2-methoxyethoxy)carbonyl]amino})hexanamido]hexyl}oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCOP(O)(O)=O

InChI Identifier

InChI=1S/C20H40N3O11P/c1-30-13-15-32-19(25)22-11-7-5-9-17(23-20(26)33-16-14-31-2)18(24)21-10-6-3-4-8-12-34-35(27,28)29/h17H,3-16H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)(H2,27,28,29)

InChI Key

QGVYYLZOAMMKAH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Monoalkyl phosphate
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
N-acyl-amine
Fatty amide
Carbamic acid ester
Secondary carboxylic acid amide
Carbonic acid derivative
Carboxamide group
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0256202)

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	-0.13	ALOGPS
logP	0.14	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	1.81	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	190.98 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	124.63 m³·mol⁻¹	ChemAxon
Polarizability	55.68 Å³	ChemAxon
Number of Rings	0	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]+	219.73	30932474
DeepCCS	[M-H]-	217.372	30932474
DeepCCS	[M-2H]-	251.134	30932474
DeepCCS	[M+Na]+	226.362	30932474
AllCCS	[M+H]+	221.8	32859911
AllCCS	[M+H-H2O]+	220.6	32859911
AllCCS	[M+NH4]+	222.9	32859911
AllCCS	[M+Na]+	223.2	32859911
AllCCS	[M-H]-	217.1	32859911
AllCCS	[M+Na-2H]-	219.4	32859911
AllCCS	[M+HCOO]-	222.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pegnivacogin	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCOP(O)(O)=O	4533.4	Standard polar	33892256
Pegnivacogin	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCOP(O)(O)=O	3283.5	Standard non polar	33892256
Pegnivacogin	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCOP(O)(O)=O	3918.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pegnivacogin,1TMS,isomer #1	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C	4028.7	Semi standard non polar	33892256
Pegnivacogin,1TMS,isomer #1	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C	3604.1	Standard non polar	33892256
Pegnivacogin,1TMS,isomer #1	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C	6047.1	Standard polar	33892256
Pegnivacogin,1TMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)NCCCCCCOP(=O)(O)O	3968.9	Semi standard non polar	33892256
Pegnivacogin,1TMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)NCCCCCCOP(=O)(O)O	3516.0	Standard non polar	33892256
Pegnivacogin,1TMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)NCCCCCCOP(=O)(O)O	6697.4	Standard polar	33892256
Pegnivacogin,1TMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)NCCCCCCOP(=O)(O)O)N(C(=O)OCCOC)[Si](C)(C)C	3952.0	Semi standard non polar	33892256
Pegnivacogin,1TMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)NCCCCCCOP(=O)(O)O)N(C(=O)OCCOC)[Si](C)(C)C	3540.5	Standard non polar	33892256
Pegnivacogin,1TMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)NCCCCCCOP(=O)(O)O)N(C(=O)OCCOC)[Si](C)(C)C	6606.9	Standard polar	33892256
Pegnivacogin,1TMS,isomer #4	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C	3996.0	Semi standard non polar	33892256
Pegnivacogin,1TMS,isomer #4	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C	3508.3	Standard non polar	33892256
Pegnivacogin,1TMS,isomer #4	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C	6639.0	Standard polar	33892256
Pegnivacogin,2TMS,isomer #1	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4000.9	Semi standard non polar	33892256
Pegnivacogin,2TMS,isomer #1	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3622.0	Standard non polar	33892256
Pegnivacogin,2TMS,isomer #1	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	5284.7	Standard polar	33892256
Pegnivacogin,2TMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C	3911.2	Semi standard non polar	33892256
Pegnivacogin,2TMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C	3557.1	Standard non polar	33892256
Pegnivacogin,2TMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C	5662.7	Standard polar	33892256
Pegnivacogin,2TMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C	3858.6	Semi standard non polar	33892256
Pegnivacogin,2TMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C	3588.8	Standard non polar	33892256
Pegnivacogin,2TMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C	5582.8	Standard polar	33892256
Pegnivacogin,2TMS,isomer #4	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	3934.7	Semi standard non polar	33892256
Pegnivacogin,2TMS,isomer #4	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	3543.9	Standard non polar	33892256
Pegnivacogin,2TMS,isomer #4	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	5617.2	Standard polar	33892256
Pegnivacogin,2TMS,isomer #5	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCOP(=O)(O)O)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	3833.2	Semi standard non polar	33892256
Pegnivacogin,2TMS,isomer #5	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCOP(=O)(O)O)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	3548.9	Standard non polar	33892256
Pegnivacogin,2TMS,isomer #5	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCOP(=O)(O)O)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	6104.4	Standard polar	33892256
Pegnivacogin,2TMS,isomer #6	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C	3865.8	Semi standard non polar	33892256
Pegnivacogin,2TMS,isomer #6	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C	3519.6	Standard non polar	33892256
Pegnivacogin,2TMS,isomer #6	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C	6139.8	Standard polar	33892256
Pegnivacogin,2TMS,isomer #7	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C	3822.2	Semi standard non polar	33892256
Pegnivacogin,2TMS,isomer #7	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C	3562.1	Standard non polar	33892256
Pegnivacogin,2TMS,isomer #7	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C	6075.3	Standard polar	33892256
Pegnivacogin,3TMS,isomer #1	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)NCCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3876.4	Semi standard non polar	33892256
Pegnivacogin,3TMS,isomer #1	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)NCCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3555.7	Standard non polar	33892256
Pegnivacogin,3TMS,isomer #1	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)NCCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4945.5	Standard polar	33892256
Pegnivacogin,3TMS,isomer #2	COCCOC(=O)NCCCCC(C(=O)NCCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C	3835.4	Semi standard non polar	33892256
Pegnivacogin,3TMS,isomer #2	COCCOC(=O)NCCCCC(C(=O)NCCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C	3589.0	Standard non polar	33892256
Pegnivacogin,3TMS,isomer #2	COCCOC(=O)NCCCCC(C(=O)NCCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C	4864.8	Standard polar	33892256
Pegnivacogin,3TMS,isomer #3	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3905.9	Semi standard non polar	33892256
Pegnivacogin,3TMS,isomer #3	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3553.0	Standard non polar	33892256
Pegnivacogin,3TMS,isomer #3	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4903.1	Standard polar	33892256
Pegnivacogin,3TMS,isomer #4	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	3783.8	Semi standard non polar	33892256
Pegnivacogin,3TMS,isomer #4	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	3551.5	Standard non polar	33892256
Pegnivacogin,3TMS,isomer #4	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	5225.8	Standard polar	33892256
Pegnivacogin,3TMS,isomer #5	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	3810.7	Semi standard non polar	33892256
Pegnivacogin,3TMS,isomer #5	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	3533.7	Standard non polar	33892256
Pegnivacogin,3TMS,isomer #5	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	5262.2	Standard polar	33892256
Pegnivacogin,3TMS,isomer #6	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C	3780.8	Semi standard non polar	33892256
Pegnivacogin,3TMS,isomer #6	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C	3573.2	Standard non polar	33892256
Pegnivacogin,3TMS,isomer #6	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C	5203.8	Standard polar	33892256
Pegnivacogin,3TMS,isomer #7	COCCOC(=O)N(CCCCC(C(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	3735.5	Semi standard non polar	33892256
Pegnivacogin,3TMS,isomer #7	COCCOC(=O)N(CCCCC(C(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	3564.4	Standard non polar	33892256
Pegnivacogin,3TMS,isomer #7	COCCOC(=O)N(CCCCC(C(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	5622.6	Standard polar	33892256
Pegnivacogin,4TMS,isomer #1	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	3765.9	Semi standard non polar	33892256
Pegnivacogin,4TMS,isomer #1	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	3540.0	Standard non polar	33892256
Pegnivacogin,4TMS,isomer #1	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	4559.6	Standard polar	33892256
Pegnivacogin,4TMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)N(CCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3801.0	Semi standard non polar	33892256
Pegnivacogin,4TMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)N(CCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3537.9	Standard non polar	33892256
Pegnivacogin,4TMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)N(CCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4598.5	Standard polar	33892256
Pegnivacogin,4TMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C	3808.4	Semi standard non polar	33892256
Pegnivacogin,4TMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C	3570.4	Standard non polar	33892256
Pegnivacogin,4TMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C	4544.0	Standard polar	33892256
Pegnivacogin,4TMS,isomer #4	COCCOC(=O)N(CCCCC(C(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	3735.6	Semi standard non polar	33892256
Pegnivacogin,4TMS,isomer #4	COCCOC(=O)N(CCCCC(C(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	3558.8	Standard non polar	33892256
Pegnivacogin,4TMS,isomer #4	COCCOC(=O)N(CCCCC(C(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	4860.7	Standard polar	33892256
Pegnivacogin,5TMS,isomer #1	COCCOC(=O)N(CCCCC(C(=O)N(CCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	3763.1	Semi standard non polar	33892256
Pegnivacogin,5TMS,isomer #1	COCCOC(=O)N(CCCCC(C(=O)N(CCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	3550.8	Standard non polar	33892256
Pegnivacogin,5TMS,isomer #1	COCCOC(=O)N(CCCCC(C(=O)N(CCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	4307.2	Standard polar	33892256
Pegnivacogin,1TBDMS,isomer #1	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C	4258.0	Semi standard non polar	33892256
Pegnivacogin,1TBDMS,isomer #1	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C	3756.9	Standard non polar	33892256
Pegnivacogin,1TBDMS,isomer #1	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C	6018.5	Standard polar	33892256
Pegnivacogin,1TBDMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)NCCCCCCOP(=O)(O)O	4219.6	Semi standard non polar	33892256
Pegnivacogin,1TBDMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)NCCCCCCOP(=O)(O)O	3677.5	Standard non polar	33892256
Pegnivacogin,1TBDMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)NCCCCCCOP(=O)(O)O	6492.6	Standard polar	33892256
Pegnivacogin,1TBDMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)NCCCCCCOP(=O)(O)O)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	4218.2	Semi standard non polar	33892256
Pegnivacogin,1TBDMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)NCCCCCCOP(=O)(O)O)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	3674.7	Standard non polar	33892256
Pegnivacogin,1TBDMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)NCCCCCCOP(=O)(O)O)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	6397.8	Standard polar	33892256
Pegnivacogin,1TBDMS,isomer #4	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C(C)(C)C	4233.7	Semi standard non polar	33892256
Pegnivacogin,1TBDMS,isomer #4	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C(C)(C)C	3661.5	Standard non polar	33892256
Pegnivacogin,1TBDMS,isomer #4	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C(C)(C)C	6440.0	Standard polar	33892256
Pegnivacogin,2TBDMS,isomer #1	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4442.2	Semi standard non polar	33892256
Pegnivacogin,2TBDMS,isomer #1	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3902.3	Standard non polar	33892256
Pegnivacogin,2TBDMS,isomer #1	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5303.9	Standard polar	33892256
Pegnivacogin,2TBDMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C	4381.5	Semi standard non polar	33892256
Pegnivacogin,2TBDMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C	3870.6	Standard non polar	33892256
Pegnivacogin,2TBDMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C	5572.9	Standard polar	33892256
Pegnivacogin,2TBDMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	4375.8	Semi standard non polar	33892256
Pegnivacogin,2TBDMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	3878.3	Standard non polar	33892256
Pegnivacogin,2TBDMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	5500.3	Standard polar	33892256
Pegnivacogin,2TBDMS,isomer #4	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4388.5	Semi standard non polar	33892256
Pegnivacogin,2TBDMS,isomer #4	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3857.3	Standard non polar	33892256
Pegnivacogin,2TBDMS,isomer #4	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5540.8	Standard polar	33892256
Pegnivacogin,2TBDMS,isomer #5	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCOP(=O)(O)O)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4337.4	Semi standard non polar	33892256
Pegnivacogin,2TBDMS,isomer #5	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCOP(=O)(O)O)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3844.5	Standard non polar	33892256
Pegnivacogin,2TBDMS,isomer #5	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCOP(=O)(O)O)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5874.5	Standard polar	33892256
Pegnivacogin,2TBDMS,isomer #6	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C(C)(C)C	4351.8	Semi standard non polar	33892256
Pegnivacogin,2TBDMS,isomer #6	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C(C)(C)C	3838.0	Standard non polar	33892256
Pegnivacogin,2TBDMS,isomer #6	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C(C)(C)C	5916.5	Standard polar	33892256
Pegnivacogin,2TBDMS,isomer #7	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	4365.6	Semi standard non polar	33892256
Pegnivacogin,2TBDMS,isomer #7	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	3869.0	Standard non polar	33892256
Pegnivacogin,2TBDMS,isomer #7	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	5864.7	Standard polar	33892256
Pegnivacogin,3TBDMS,isomer #1	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)NCCCCCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4549.9	Semi standard non polar	33892256
Pegnivacogin,3TBDMS,isomer #1	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)NCCCCCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3967.3	Standard non polar	33892256
Pegnivacogin,3TBDMS,isomer #1	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)NCCCCCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4947.6	Standard polar	33892256
Pegnivacogin,3TBDMS,isomer #2	COCCOC(=O)NCCCCC(C(=O)NCCCCCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	4537.0	Semi standard non polar	33892256
Pegnivacogin,3TBDMS,isomer #2	COCCOC(=O)NCCCCC(C(=O)NCCCCCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	3974.9	Standard non polar	33892256
Pegnivacogin,3TBDMS,isomer #2	COCCOC(=O)NCCCCC(C(=O)NCCCCCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	4874.3	Standard polar	33892256
Pegnivacogin,3TBDMS,isomer #3	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4554.8	Semi standard non polar	33892256
Pegnivacogin,3TBDMS,isomer #3	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3971.2	Standard non polar	33892256
Pegnivacogin,3TBDMS,isomer #3	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4924.8	Standard polar	33892256
Pegnivacogin,3TBDMS,isomer #4	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4495.3	Semi standard non polar	33892256
Pegnivacogin,3TBDMS,isomer #4	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3983.9	Standard non polar	33892256
Pegnivacogin,3TBDMS,isomer #4	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5120.8	Standard polar	33892256
Pegnivacogin,3TBDMS,isomer #5	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4505.3	Semi standard non polar	33892256
Pegnivacogin,3TBDMS,isomer #5	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3983.9	Standard non polar	33892256
Pegnivacogin,3TBDMS,isomer #5	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5165.5	Standard polar	33892256
Pegnivacogin,3TBDMS,isomer #6	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	4524.0	Semi standard non polar	33892256
Pegnivacogin,3TBDMS,isomer #6	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	4021.5	Standard non polar	33892256
Pegnivacogin,3TBDMS,isomer #6	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	5118.9	Standard polar	33892256
Pegnivacogin,3TBDMS,isomer #7	COCCOC(=O)N(CCCCC(C(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4517.7	Semi standard non polar	33892256
Pegnivacogin,3TBDMS,isomer #7	COCCOC(=O)N(CCCCC(C(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4018.3	Standard non polar	33892256
Pegnivacogin,3TBDMS,isomer #7	COCCOC(=O)N(CCCCC(C(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5419.5	Standard polar	33892256

Spectra

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

52083501

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86278323

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 Pegnivacogin (HMDB0256202)

MOL for HMDB0256202 (Pegnivacogin)

3D MOL for HMDB0256202 (Pegnivacogin)

3D SDF for HMDB0256202 (Pegnivacogin)

3D-SDF for HMDB0256202 (Pegnivacogin)

PDB for HMDB0256202 (Pegnivacogin)

3D PDB for HMDB0256202 (Pegnivacogin)

SMILES for HMDB0256202 (Pegnivacogin)

INCHI for HMDB0256202 (Pegnivacogin)

Structure for HMDB0256202 (Pegnivacogin)

3D Structure for HMDB0256202 (Pegnivacogin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

NMR Spectra