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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:46:23 UTC

Update Date

2022-11-23 22:29:21 UTC

HMDB ID

HMDB0259836

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Virginiamycin M1

Description

14,21-dihydroxy-11,19-dimethyl-10-(propan-2-yl)-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0³,⁷]octacosa-1(27),6,12,14,17,19,25(28)-heptaene-2,8,23-trione belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. 14,21-dihydroxy-11,19-dimethyl-10-(propan-2-yl)-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0³,⁷]octacosa-1(27),6,12,14,17,19,25(28)-heptaene-2,8,23-trione is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Virginiamycin m1 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Virginiamycin M1 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


  Mrv1533004171517192D          

 38 40  0  0  0  0            999 V2000
    9.2499    3.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5895    3.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6876    4.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8310    3.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3929    2.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9921    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3398    1.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1824    2.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7803    1.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4243    0.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6065    0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4570    1.7716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6230    2.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598    1.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927    0.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8100    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    0.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679    2.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468    3.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    3.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    4.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412    4.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4910    4.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987    4.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141    5.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3485    4.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0562    4.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4756    4.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    2.1123    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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 25 26  2  0  0  0  0
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  4 36  1  0  0  0  0
 36 37  1  0  0  0  0
 18 38  2  0  0  0  0
 15 38  1  0  0  0  0
M  END

HMDB0259836
     RDKit          3D
virginiamycin m1
 73 75  0  0  0  0  0  0  0  0999 V2000
    6.0823   -3.1691   -2.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493   -2.7090   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2492   -1.4462   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -0.3475   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -0.5887   -1.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599    0.1733    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    0.8819    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153    0.5101    1.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    2.0510   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    3.0664    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464    2.8730    0.3293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    3.8750    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    4.7227    1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    4.1935    0.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447    3.9970    1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8465    3.6874    0.4808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831    4.3350    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9328    2.7259   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1994   -2.4348   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194   -3.7032   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7109    5.6771    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2888   -0.3126   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7101   -1.8404    2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -3.4554    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -2.3459    2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9459   -4.5260    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -4.7034   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 36 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
M  END


  Mrv1533004171517192D          

 38 40  0  0  0  0            999 V2000
    9.2499    3.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5895    3.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6876    4.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8310    3.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3929    2.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9921    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3398    1.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1824    2.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7803    1.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4243    0.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6065    0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4570    1.7716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6230    2.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598    1.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927    0.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1023    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    0.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679    2.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468    3.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6141    5.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2388    2.1123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 26  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 32  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
  4 36  1  0  0  0  0
 36 37  1  0  0  0  0
 18 38  2  0  0  0  0
 15 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259836

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1OC(=O)C2=CCCN2C(=O)C2=COC(CC(=O)CC(O)C=C(C)C=CCNC(=O)C=CC1C)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)

> <INCHI_KEY>
DAIKHDNSXMZDCU-UHFFFAOYSA-N

> <FORMULA>
C28H35N3O7

> <MOLECULAR_WEIGHT>
525.602

> <EXACT_MASS>
525.247500479

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
55.68701643668593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
21-hydroxy-11,19-dimethyl-10-(propan-2-yl)-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0³,⁷]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.3764210819999994

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.68107688464331

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.375939539573055

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1576672967045193

> <JCHEM_POLAR_SURFACE_AREA>
139.04000000000002

> <JCHEM_REFRACTIVITY>
144.17180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21-hydroxy-10-isopropyl-11,19-dimethyl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0³,⁷]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259836
     RDKit          3D
virginiamycin m1
 73 75  0  0  0  0  0  0  0  0999 V2000
    6.0823   -3.1691   -2.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493   -2.7090   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2492   -1.4462   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -0.3475   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -0.5887   -1.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599    0.1733    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    0.8819    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153    0.5101    1.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    2.0510   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    3.0664    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464    2.8730    0.3293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    3.8750    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    4.7227    1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    4.1935    0.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447    3.9970    1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685    4.4467    2.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465    3.6874    0.4808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831    4.3350    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254    4.3997   -0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527    3.0812   -1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    2.7259   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306    1.4798   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    1.2399   -1.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560    0.6436    0.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231   -0.3438    1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0160   -0.4278    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493    0.8224    1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840   -0.8513   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117   -1.6869    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -2.3757    2.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677   -1.5001   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994   -2.4348   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194   -3.7032   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846   -4.7820   -0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514   -3.8362    0.6739 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716   -3.0068    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -3.7918    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -3.7466   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -4.2472   -2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5803   -3.0894   -3.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0563   -2.6550   -2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2562   -1.0666   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    0.5707   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -1.4368   -2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645   -0.6125    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511    0.9292    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    2.5231   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989    1.7863   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    5.6771    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513    5.3508    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9142    3.6916    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915    5.2581   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4910    4.4090   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894    2.6296   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616   -0.1677    2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738   -1.2482    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2478    1.3195    0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5540    0.6114    2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706    1.5513    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149   -0.7160   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6411   -1.9314   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888   -0.3126   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -2.3170    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -1.8404    2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -3.4554    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -2.3459    2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -0.5014   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -2.2751   -1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -4.5238    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443   -2.1243    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159   -2.6695    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459   -4.5260    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -4.7034   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 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  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38  2  1  0
 14 10  1  0
 21 17  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  9 47  1  0
  9 48  1  0
 13 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 35 69  1  0
 36 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      17.266   5.901   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.034   6.824   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.217   8.353   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.618   6.218   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.667   5.091   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.919   3.745   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.568   2.348   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.407   4.040   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.523   2.979   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.859   1.590   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.332   1.793   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      12.053   3.307   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      10.579   3.986   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.496   5.524   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.258   3.195   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.806   1.723   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.266   1.698   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.591   3.151   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.245   3.900   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.924   3.108   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.949   1.568   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.578   3.857   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.553   5.396   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.207   6.145   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.874   6.188   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.849   7.728   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.504   8.476   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.171   8.519   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.517   7.771   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.838   8.562   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       9.184   7.814   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      10.505   8.606   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.480  10.145   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.851   7.857   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.172   8.649   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.518   7.900   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.821   8.720   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       7.912   3.943   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   36                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   38                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   38                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    4   37                                                  
CONECT   37   36                                                            
CONECT   38   18   15                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

COMPND    HMDB0259836
HETATM    1  C1  UNL     1       6.082  -3.169  -2.505  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.149  -2.709  -1.378  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.249  -1.446  -1.084  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.256  -0.348  -1.082  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.119  -0.589  -1.840  1.00  0.00           O  
HETATM    6  C5  UNL     1       3.960   0.173   0.309  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.672   0.882   0.375  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.815   0.510   1.134  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.434   2.051  -0.493  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.560   3.066   0.224  1.00  0.00           C  
HETATM   11  N1  UNL     1       0.246   2.873   0.329  1.00  0.00           N  
HETATM   12  C9  UNL     1      -0.331   3.875   0.992  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.749   4.723   1.295  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.837   4.194   0.817  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.745   3.997   1.310  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.969   4.447   2.504  1.00  0.00           O  
HETATM   17  N2  UNL     1      -2.846   3.687   0.481  1.00  0.00           N  
HETATM   18  C12 UNL     1      -4.183   4.335   0.521  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.425   4.400  -1.000  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.853   3.081  -1.467  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.933   2.726  -0.544  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.131   1.480  -0.601  1.00  0.00           C  
HETATM   23  O5  UNL     1      -1.680   1.240  -1.793  1.00  0.00           O  
HETATM   24  O6  UNL     1      -1.856   0.644   0.417  1.00  0.00           O  
HETATM   25  C17 UNL     1      -2.523  -0.344   1.091  1.00  0.00           C  
HETATM   26  C18 UNL     1      -4.016  -0.428   0.889  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.749   0.822   1.314  1.00  0.00           C  
HETATM   28  C20 UNL     1      -4.384  -0.851  -0.512  1.00  0.00           C  
HETATM   29  C21 UNL     1      -1.912  -1.687   0.751  1.00  0.00           C  
HETATM   30  C22 UNL     1      -1.521  -2.376   2.041  1.00  0.00           C  
HETATM   31  C23 UNL     1      -0.768  -1.500  -0.151  1.00  0.00           C  
HETATM   32  C24 UNL     1      -0.199  -2.435  -0.899  1.00  0.00           C  
HETATM   33  C25 UNL     1       0.319  -3.703  -0.403  1.00  0.00           C  
HETATM   34  O7  UNL     1      -0.085  -4.782  -0.970  1.00  0.00           O  
HETATM   35  N3  UNL     1       1.251  -3.836   0.674  1.00  0.00           N  
HETATM   36  C26 UNL     1       2.472  -3.007   0.759  1.00  0.00           C  
HETATM   37  C27 UNL     1       3.651  -3.792   0.309  1.00  0.00           C  
HETATM   38  C28 UNL     1       4.314  -3.747  -0.798  1.00  0.00           C  
HETATM   39  H1  UNL     1       6.319  -4.247  -2.384  1.00  0.00           H  
HETATM   40  H2  UNL     1       5.580  -3.089  -3.485  1.00  0.00           H  
HETATM   41  H3  UNL     1       7.056  -2.655  -2.449  1.00  0.00           H  
HETATM   42  H4  UNL     1       6.256  -1.067  -0.773  1.00  0.00           H  
HETATM   43  H5  UNL     1       4.698   0.571  -1.610  1.00  0.00           H  
HETATM   44  H6  UNL     1       3.276  -1.437  -2.339  1.00  0.00           H  
HETATM   45  H7  UNL     1       4.065  -0.612   1.081  1.00  0.00           H  
HETATM   46  H8  UNL     1       4.751   0.929   0.585  1.00  0.00           H  
HETATM   47  H9  UNL     1       3.416   2.523  -0.701  1.00  0.00           H  
HETATM   48  H10 UNL     1       1.999   1.786  -1.472  1.00  0.00           H  
HETATM   49  H11 UNL     1       0.711   5.677   1.841  1.00  0.00           H  
HETATM   50  H12 UNL     1      -4.151   5.351   0.902  1.00  0.00           H  
HETATM   51  H13 UNL     1      -4.914   3.692   1.019  1.00  0.00           H  
HETATM   52  H14 UNL     1      -3.892   5.258  -1.431  1.00  0.00           H  
HETATM   53  H15 UNL     1      -5.491   4.409  -1.227  1.00  0.00           H  
HETATM   54  H16 UNL     1      -4.189   2.630  -2.361  1.00  0.00           H  
HETATM   55  H17 UNL     1      -2.362  -0.168   2.190  1.00  0.00           H  
HETATM   56  H18 UNL     1      -4.374  -1.248   1.563  1.00  0.00           H  
HETATM   57  H19 UNL     1      -5.248   1.319   0.463  1.00  0.00           H  
HETATM   58  H20 UNL     1      -5.554   0.611   2.049  1.00  0.00           H  
HETATM   59  H21 UNL     1      -4.071   1.551   1.837  1.00  0.00           H  
HETATM   60  H22 UNL     1      -3.515  -0.716  -1.191  1.00  0.00           H  
HETATM   61  H23 UNL     1      -4.641  -1.931  -0.565  1.00  0.00           H  
HETATM   62  H24 UNL     1      -5.289  -0.313  -0.885  1.00  0.00           H  
HETATM   63  H25 UNL     1      -2.722  -2.317   0.289  1.00  0.00           H  
HETATM   64  H26 UNL     1      -0.710  -1.840   2.567  1.00  0.00           H  
HETATM   65  H27 UNL     1      -1.297  -3.455   1.876  1.00  0.00           H  
HETATM   66  H28 UNL     1      -2.407  -2.346   2.705  1.00  0.00           H  
HETATM   67  H29 UNL     1      -0.336  -0.501  -0.226  1.00  0.00           H  
HETATM   68  H30 UNL     1      -0.092  -2.275  -1.996  1.00  0.00           H  
HETATM   69  H31 UNL     1       1.079  -4.524   1.412  1.00  0.00           H  
HETATM   70  H32 UNL     1       2.244  -2.124   0.176  1.00  0.00           H  
HETATM   71  H33 UNL     1       2.616  -2.670   1.816  1.00  0.00           H  
HETATM   72  H34 UNL     1       3.946  -4.526   1.103  1.00  0.00           H  
HETATM   73  H35 UNL     1       4.215  -4.703  -1.394  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3   38
CONECT    3    4   42
CONECT    4    5    6   43
CONECT    5   44
CONECT    6    7   45   46
CONECT    7    8    8    9
CONECT    9   10   47   48
CONECT   10   11   11   14
CONECT   11   12
CONECT   12   13   13   15
CONECT   13   14   49
CONECT   15   16   16   17
CONECT   17   18   21
CONECT   18   19   50   51
CONECT   19   20   52   53
CONECT   20   21   21   54
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   29   55
CONECT   26   27   28   56
CONECT   27   57   58   59
CONECT   28   60   61   62
CONECT   29   30   31   63
CONECT   30   64   65   66
CONECT   31   32   32   67
CONECT   32   33   68
CONECT   33   34   34   35
CONECT   35   36   69
CONECT   36   37   70   71
CONECT   37   38   38   72
CONECT   38   73
END

HMDB0259836
     RDKit          3D
virginiamycin m1
 73 75  0  0  0  0  0  0  0  0999 V2000
    6.0823   -3.1691   -2.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493   -2.7090   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2492   -1.4462   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -0.3475   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -0.5887   -1.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599    0.1733    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    0.8819    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153    0.5101    1.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    2.0510   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    3.0664    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464    2.8730    0.3293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    3.8750    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    4.7227    1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    4.1935    0.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447    3.9970    1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685    4.4467    2.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465    3.6874    0.4808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831    4.3350    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254    4.3997   -0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527    3.0812   -1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    2.7259   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306    1.4798   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    1.2399   -1.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560    0.6436    0.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231   -0.3438    1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0160   -0.4278    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493    0.8224    1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840   -0.8513   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117   -1.6869    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -2.3757    2.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677   -1.5001   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994   -2.4348   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194   -3.7032   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846   -4.7820   -0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514   -3.8362    0.6739 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716   -3.0068    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -3.7918    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -3.7466   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -4.2472   -2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5803   -3.0894   -3.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0563   -2.6550   -2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2562   -1.0666   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    0.5707   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -1.4368   -2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645   -0.6125    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511    0.9292    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    2.5231   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989    1.7863   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    5.6771    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513    5.3508    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9142    3.6916    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915    5.2581   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4910    4.4090   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894    2.6296   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616   -0.1677    2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738   -1.2482    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2478    1.3195    0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5540    0.6114    2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706    1.5513    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149   -0.7160   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6411   -1.9314   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888   -0.3126   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -2.3170    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -1.8404    2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -3.4554    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -2.3459    2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -0.5014   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -2.2751   -1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -4.5238    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443   -2.1243    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159   -2.6695    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459   -4.5260    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -4.7034   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 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  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38  2  1  0
 14 10  1  0
 21 17  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  9 47  1  0
  9 48  1  0
 13 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 35 69  1  0
 36 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₅N₃O₇

Average Molecular Weight

525.602

Monoisotopic Molecular Weight

525.247500479

IUPAC Name

21-hydroxy-11,19-dimethyl-10-(propan-2-yl)-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0³,⁷]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone

Traditional Name

21-hydroxy-10-isopropyl-11,19-dimethyl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0³,⁷]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone

CAS Registry Number

Not Available

SMILES

CC(C)C1OC(=O)C2=CCCN2C(=O)C2=COC(CC(=O)CC(O)C=C(C)C=CCNC(=O)C=CC1C)=N2

InChI Identifier

InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)

InChI Key

DAIKHDNSXMZDCU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolide lactams

Sub Class

Not Available

Direct Parent

Macrolide lactams

Alternative Parents

Substituents

Macrolide lactam
Macrolactam
Alpha-amino acid or derivatives
2-heteroaryl carboxamide
Azole
Oxazole
Heteroaromatic compound
Pyrroline
Tertiary carboxylic acid amide
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxamide group
Carboxylic acid ester
Ketone
Lactam
Lactone
Secondary alcohol
Secondary carboxylic acid amide
Cyclic ketone
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	2.6	ALOGPS
logP	2.38	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.38	ChemAxon
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	139.04 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	144.17 m³·mol⁻¹	ChemAxon
Polarizability	55.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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
AllCCS	[M+H]+	225.586	32859911
AllCCS	[M+H-H2O]+	223.777	32859911
AllCCS	[M+Na]+	227.707	32859911
AllCCS	[M+NH4]+	227.237	32859911
AllCCS	[M-H]-	219.034	32859911
AllCCS	[M+Na-2H]-	220.999	32859911
AllCCS	[M+HCOO]-	223.299	32859911
DeepCCS	[M+H]+	221.118	30932474
DeepCCS	[M-H]-	218.722	30932474
DeepCCS	[M-2H]-	251.605	30932474
DeepCCS	[M+Na]+	227.031	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
virginiamycin m1	CC(C)C1OC(=O)C2=CCCN2C(=O)C2=COC(CC(=O)CC(O)C=C(C)C=CCNC(=O)C=CC1C)=N2	6231.1	Standard polar	33892256
virginiamycin m1	CC(C)C1OC(=O)C2=CCCN2C(=O)C2=COC(CC(=O)CC(O)C=C(C)C=CCNC(=O)C=CC1C)=N2	3890.4	Standard non polar	33892256
virginiamycin m1	CC(C)C1OC(=O)C2=CCCN2C(=O)C2=COC(CC(=O)CC(O)C=C(C)C=CCNC(=O)C=CC1C)=N2	4050.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
virginiamycin m1,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)CC(O[Si](C)(C)C)=CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1	4649.7	Semi standard non polar	33892256
virginiamycin m1,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)CC(O[Si](C)(C)C)=CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1	4015.2	Standard non polar	33892256
virginiamycin m1,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)CC(O[Si](C)(C)C)=CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1	6821.0	Standard polar	33892256
virginiamycin m1,2TMS,isomer #2	CC1=CC(O[Si](C)(C)C)C=C(O[Si](C)(C)C)CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1	4681.9	Semi standard non polar	33892256
virginiamycin m1,2TMS,isomer #2	CC1=CC(O[Si](C)(C)C)C=C(O[Si](C)(C)C)CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1	3954.9	Standard non polar	33892256
virginiamycin m1,2TMS,isomer #2	CC1=CC(O[Si](C)(C)C)C=C(O[Si](C)(C)C)CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1	6766.6	Standard polar	33892256
virginiamycin m1,2TMS,isomer #3	CC1=CC(O[Si](C)(C)C)CC(=O)CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C)CC=C1	4600.2	Semi standard non polar	33892256
virginiamycin m1,2TMS,isomer #3	CC1=CC(O[Si](C)(C)C)CC(=O)CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C)CC=C1	3904.4	Standard non polar	33892256
virginiamycin m1,2TMS,isomer #3	CC1=CC(O[Si](C)(C)C)CC(=O)CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C)CC=C1	6201.6	Standard polar	33892256
virginiamycin m1,2TMS,isomer #4	CC1=CC(O)C=C(O[Si](C)(C)C)CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C)CC=C1	4608.6	Semi standard non polar	33892256
virginiamycin m1,2TMS,isomer #4	CC1=CC(O)C=C(O[Si](C)(C)C)CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C)CC=C1	3888.3	Standard non polar	33892256
virginiamycin m1,2TMS,isomer #4	CC1=CC(O)C=C(O[Si](C)(C)C)CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C)CC=C1	6406.9	Standard polar	33892256
virginiamycin m1,2TMS,isomer #5	CC1=CC(O)CC(O[Si](C)(C)C)=CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C)CC=C1	4603.6	Semi standard non polar	33892256
virginiamycin m1,2TMS,isomer #5	CC1=CC(O)CC(O[Si](C)(C)C)=CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C)CC=C1	3976.8	Standard non polar	33892256
virginiamycin m1,2TMS,isomer #5	CC1=CC(O)CC(O[Si](C)(C)C)=CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C)CC=C1	6426.9	Standard polar	33892256
virginiamycin m1,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)CC(O[Si](C)(C)C)=CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C)CC=C1	4563.5	Semi standard non polar	33892256
virginiamycin m1,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)CC(O[Si](C)(C)C)=CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C)CC=C1	4018.3	Standard non polar	33892256
virginiamycin m1,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)CC(O[Si](C)(C)C)=CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C)CC=C1	6297.6	Standard polar	33892256
virginiamycin m1,3TMS,isomer #2	CC1=CC(O[Si](C)(C)C)C=C(O[Si](C)(C)C)CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C)CC=C1	4577.9	Semi standard non polar	33892256
virginiamycin m1,3TMS,isomer #2	CC1=CC(O[Si](C)(C)C)C=C(O[Si](C)(C)C)CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C)CC=C1	3912.8	Standard non polar	33892256
virginiamycin m1,3TMS,isomer #2	CC1=CC(O[Si](C)(C)C)C=C(O[Si](C)(C)C)CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C)CC=C1	6217.2	Standard polar	33892256
virginiamycin m1,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)=CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1	5029.3	Semi standard non polar	33892256
virginiamycin m1,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)=CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1	4364.4	Standard non polar	33892256
virginiamycin m1,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)=CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1	7041.1	Standard polar	33892256
virginiamycin m1,2TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1	5032.3	Semi standard non polar	33892256
virginiamycin m1,2TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1	4288.2	Standard non polar	33892256
virginiamycin m1,2TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1	6982.7	Standard polar	33892256
virginiamycin m1,2TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)CC(=O)CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C(C)(C)C)CC=C1	4983.4	Semi standard non polar	33892256
virginiamycin m1,2TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)CC(=O)CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C(C)(C)C)CC=C1	4219.7	Standard non polar	33892256
virginiamycin m1,2TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)CC(=O)CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C(C)(C)C)CC=C1	6362.1	Standard polar	33892256
virginiamycin m1,2TBDMS,isomer #4	CC1=CC(O)C=C(O[Si](C)(C)C(C)(C)C)CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C(C)(C)C)CC=C1	4967.7	Semi standard non polar	33892256
virginiamycin m1,2TBDMS,isomer #4	CC1=CC(O)C=C(O[Si](C)(C)C(C)(C)C)CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C(C)(C)C)CC=C1	4185.3	Standard non polar	33892256
virginiamycin m1,2TBDMS,isomer #4	CC1=CC(O)C=C(O[Si](C)(C)C(C)(C)C)CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C(C)(C)C)CC=C1	6547.3	Standard polar	33892256
virginiamycin m1,2TBDMS,isomer #5	CC1=CC(O)CC(O[Si](C)(C)C(C)(C)C)=CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C(C)(C)C)CC=C1	4983.3	Semi standard non polar	33892256
virginiamycin m1,2TBDMS,isomer #5	CC1=CC(O)CC(O[Si](C)(C)C(C)(C)C)=CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C(C)(C)C)CC=C1	4281.5	Standard non polar	33892256
virginiamycin m1,2TBDMS,isomer #5	CC1=CC(O)CC(O[Si](C)(C)C(C)(C)C)=CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C(C)(C)C)CC=C1	6580.2	Standard polar	33892256
virginiamycin m1,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)=CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C(C)(C)C)CC=C1	5134.5	Semi standard non polar	33892256
virginiamycin m1,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)=CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C(C)(C)C)CC=C1	4442.1	Standard non polar	33892256
virginiamycin m1,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)=CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C(C)(C)C)CC=C1	6456.2	Standard polar	33892256
virginiamycin m1,3TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C(C)(C)C)CC=C1	5124.8	Semi standard non polar	33892256
virginiamycin m1,3TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C(C)(C)C)CC=C1	4315.1	Standard non polar	33892256
virginiamycin m1,3TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)N([Si](C)(C)C(C)(C)C)CC=C1	6369.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Virginiamycin M1 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Virginiamycin M1 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Virginiamycin M1 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Virginiamycin M1 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Virginiamycin M1 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Virginiamycin M1 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Virginiamycin M1 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Virginiamycin M1 GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5674

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 Virginiamycin M1 (HMDB0259836)

MOL for HMDB0259836 (Virginiamycin M1)

3D MOL for HMDB0259836 (Virginiamycin M1)

3D SDF for HMDB0259836 (Virginiamycin M1)

3D-SDF for HMDB0259836 (Virginiamycin M1)

PDB for HMDB0259836 (Virginiamycin M1)

3D PDB for HMDB0259836 (Virginiamycin M1)

SMILES for HMDB0259836 (Virginiamycin M1)

INCHI for HMDB0259836 (Virginiamycin M1)

Structure for HMDB0259836 (Virginiamycin M1)

3D Structure for HMDB0259836 (Virginiamycin M1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra