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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:07:14 UTC

Update Date

2022-11-23 22:29:17 UTC

HMDB ID

HMDB0254729

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Milbemycin beta3

Description

7'-hydroxy-5,6,6',10',14',16'-hexamethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-4'(9'),5',7',10',12',16'-hexaen-3'-one belongs to the class of organic compounds known as milbemycins. These are a group of macrolides with a structure containing a 16-membered lactone ring fused to a 1,7-dioxaspiroundecane ring system and to either a benzofuran (or hydrogenated derivative thereof). In some cases (e.g. Milbemycin E), the tetrahydrofuranyl ring is missing. Milbemycins can be o-glycosylated at C13 to form Avermectins. Milbemycins are produced by Streptomyces species. 7'-hydroxy-5,6,6',10',14',16'-hexamethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-4'(9'),5',7',10',12',16'-hexaen-3'-one 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 ). Milbemycin beta3 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Milbemycin beta3 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


  Mrv1533004251509152D          

 36 39  0  0  0  0            999 V2000
    6.0018    1.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459    2.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4696    2.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2491    2.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050    1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7814    1.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9373    0.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3137   -0.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4696   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2491   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728   -0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8459   -1.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 19  1  0  0  0  0
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 29 30  2  0  0  0  0
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 32 33  1  4  0  0  0
 33 34  2  0  0  0  0
 34  2  1  4  0  0  0
 31 35  1  0  0  0  0
  4 36  1  0  0  0  0
M  END

HMDB0254729
     RDKit          3D
milbemycin beta3
 78 81  0  0  0  0  0  0  0  0999 V2000
   -0.5570   -5.7359    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  1  0
M  END


  Mrv1533004251509152D          

 36 39  0  0  0  0            999 V2000
    6.0018    1.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459    2.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9750    0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986    1.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427    2.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664    2.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955    1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728    3.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  0  0  0
 33 34  2  0  0  0  0
 34  2  1  4  0  0  0
 31 35  1  0  0  0  0
  4 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254729

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CC3CC(CC=C(C)CC(C)C=CC=C(C)C4=CC(O)=C(C)C=C4C(=O)O3)O2)OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O5/c1-19-8-7-9-22(4)27-17-29(32)23(5)15-28(27)30(33)34-26-16-25(11-10-20(2)14-19)36-31(18-26)13-12-21(3)24(6)35-31/h7-10,15,17,19,21,24-26,32H,11-14,16,18H2,1-6H3

> <INCHI_KEY>
PPMBESPRWFQXDF-UHFFFAOYSA-N

> <FORMULA>
C31H42O5

> <MOLECULAR_WEIGHT>
494.672

> <EXACT_MASS>
494.303224452

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.34838419860672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7'-hydroxy-5,6,6',10',14',16'-hexamethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-4',6',8',10',12',16'-hexaen-3'-one

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
7.557445274000001

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.7733871631415

> <JCHEM_PKA_STRONGEST_BASIC>
-4.057800889969313

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
146.449

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7'-hydroxy-5,6,6',10',14',16'-hexamethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-4',6',8',10',12',16'-hexaen-3'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254729
     RDKit          3D
milbemycin beta3
 78 81  0  0  0  0  0  0  0  0999 V2000
   -0.5570   -5.7359    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -4.2147    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -3.6966    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495   -2.7417   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -1.4023   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620   -0.5837    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938    0.8232    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    1.4127   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150    0.5247   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076    1.0946   -1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0442    0.1843   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699    0.3737   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3992    1.7242   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541    0.2958    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035   -1.0481    1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    0.4333    0.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -0.7363   -0.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730    1.5333    1.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614    2.6467    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807    3.6694    1.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    3.0268    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916    4.3013    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027    4.8222   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667    6.1775   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606    4.1003   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9901    4.6192   -0.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056    2.8451    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770    2.3046    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051    0.9356    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6559    0.7187    2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886   -0.1323    0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -0.8760   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773   -2.0419   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629   -3.4114   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113   -4.0032   -1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942   -3.5937    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -6.1460    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006   -6.2270    0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -6.0296   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -4.0501    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -2.5058   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -3.1379   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369   -1.5894    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -0.4926   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167   -1.0583    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    0.6587    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987    2.4109   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801    1.4800   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    2.1029   -1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898    1.1019   -2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507    0.4753   -2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855   -0.8699   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036   -0.3851   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818    2.4205    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599    2.1276   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3975    1.6516    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    1.0623    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898   -1.0819    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810   -1.1525    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8095   -1.8605    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411    4.9550   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578    6.2634   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717    6.9480   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    6.3723   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8362    4.0964   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6221    2.2796    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101   -0.0326    3.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045    1.6347    2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6250    0.4213    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348   -0.4710    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761   -0.3756   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876   -2.0102   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970   -4.0226   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292   -3.8975   -1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -5.0350   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6669   -3.4468   -2.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308   -4.2771    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -2.6569    1.2276 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
  9 17  1  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36  2  1  0
 17  5  1  0
 28 21  1  0
 16  9  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 15 60  1  0
 22 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 26 65  1  0
 27 66  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 33 72  1  0
 34 73  1  0
 35 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      11.203   2.997   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.912   4.509   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.077   5.517   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.532   5.013   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.823   3.501   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.659   2.493   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.950   0.980   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.785  -0.028   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.077  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.532  -2.044   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.696  -1.036   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.860  -0.028   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.315  -0.532   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.606  -2.044   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.061  -2.548   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.442  -3.052   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.733  -4.564   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.987  -2.548   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      14.405   0.476   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.912  -2.548   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.045  -1.759   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.108  -3.544   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.166  -0.532   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.457  -2.044   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.293  -3.052   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.584  -4.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.838  -2.548   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.674  -3.556   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.547  -1.036   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.711  -0.028   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.420   1.484   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.584   2.493   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.293   4.005   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.457   5.013   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.965   1.989   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.696   6.021   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   36                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18   19                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11                                                       
CONECT   19   11    7                                                       
CONECT   20    9   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   23   31                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    2                                                       
CONECT   35   31                                                            
CONECT   36    4                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0254729
HETATM    1  C1  UNL     1      -0.557  -5.736   0.173  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.481  -4.215   0.340  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.711  -3.697   0.237  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.349  -2.742  -0.686  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.722  -1.402  -0.034  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.462  -0.584   0.139  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.794   0.823   0.578  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.662   1.413  -0.502  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.915   0.525  -0.534  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.808   1.095  -1.602  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.044   0.184  -1.612  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.670   0.374  -0.267  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.399   1.724  -0.305  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.754   0.296   0.885  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.004  -1.048   1.589  1.00  0.00           C  
HETATM   16  O1  UNL     1       3.440   0.433   0.693  1.00  0.00           O  
HETATM   17  O2  UNL     1       2.508  -0.736  -0.965  1.00  0.00           O  
HETATM   18  O3  UNL     1      -0.273   1.533   1.020  1.00  0.00           O  
HETATM   19  C16 UNL     1      -0.961   2.647   1.098  1.00  0.00           C  
HETATM   20  O4  UNL     1      -0.381   3.669   1.725  1.00  0.00           O  
HETATM   21  C17 UNL     1      -2.309   3.027   0.619  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.392   4.301   0.040  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.603   4.822  -0.392  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.667   6.178  -1.005  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.761   4.100  -0.264  1.00  0.00           C  
HETATM   26  O5  UNL     1      -5.990   4.619  -0.697  1.00  0.00           O  
HETATM   27  C22 UNL     1      -4.706   2.845   0.301  1.00  0.00           C  
HETATM   28  C23 UNL     1      -3.477   2.305   0.743  1.00  0.00           C  
HETATM   29  C24 UNL     1      -3.605   0.936   1.276  1.00  0.00           C  
HETATM   30  C25 UNL     1      -4.656   0.719   2.331  1.00  0.00           C  
HETATM   31  C26 UNL     1      -2.889  -0.132   0.931  1.00  0.00           C  
HETATM   32  C27 UNL     1      -2.797  -0.876  -0.307  1.00  0.00           C  
HETATM   33  C28 UNL     1      -3.277  -2.042  -0.690  1.00  0.00           C  
HETATM   34  C29 UNL     1      -2.763  -3.411  -0.441  1.00  0.00           C  
HETATM   35  C30 UNL     1      -2.211  -4.003  -1.748  1.00  0.00           C  
HETATM   36  C31 UNL     1      -1.794  -3.594   0.647  1.00  0.00           C  
HETATM   37  H1  UNL     1      -1.454  -6.146   0.684  1.00  0.00           H  
HETATM   38  H2  UNL     1       0.301  -6.227   0.689  1.00  0.00           H  
HETATM   39  H3  UNL     1      -0.665  -6.030  -0.883  1.00  0.00           H  
HETATM   40  H4  UNL     1       1.461  -4.050   1.012  1.00  0.00           H  
HETATM   41  H5  UNL     1       0.792  -2.506  -1.599  1.00  0.00           H  
HETATM   42  H6  UNL     1       2.345  -3.138  -1.055  1.00  0.00           H  
HETATM   43  H7  UNL     1       2.237  -1.589   0.897  1.00  0.00           H  
HETATM   44  H8  UNL     1       0.002  -0.493  -0.873  1.00  0.00           H  
HETATM   45  H9  UNL     1      -0.217  -1.058   0.839  1.00  0.00           H  
HETATM   46  H10 UNL     1       1.511   0.659   1.447  1.00  0.00           H  
HETATM   47  H11 UNL     1       1.999   2.411  -0.146  1.00  0.00           H  
HETATM   48  H12 UNL     1       1.180   1.480  -1.477  1.00  0.00           H  
HETATM   49  H13 UNL     1       4.185   2.103  -1.339  1.00  0.00           H  
HETATM   50  H14 UNL     1       3.290   1.102  -2.559  1.00  0.00           H  
HETATM   51  H15 UNL     1       5.751   0.475  -2.399  1.00  0.00           H  
HETATM   52  H16 UNL     1       4.685  -0.870  -1.759  1.00  0.00           H  
HETATM   53  H17 UNL     1       6.504  -0.385  -0.192  1.00  0.00           H  
HETATM   54  H18 UNL     1       5.782   2.421   0.300  1.00  0.00           H  
HETATM   55  H19 UNL     1       6.460   2.128  -1.321  1.00  0.00           H  
HETATM   56  H20 UNL     1       7.398   1.652   0.178  1.00  0.00           H  
HETATM   57  H21 UNL     1       5.092   1.062   1.645  1.00  0.00           H  
HETATM   58  H22 UNL     1       6.090  -1.082   1.822  1.00  0.00           H  
HETATM   59  H23 UNL     1       4.381  -1.152   2.488  1.00  0.00           H  
HETATM   60  H24 UNL     1       4.810  -1.860   0.839  1.00  0.00           H  
HETATM   61  H25 UNL     1      -1.541   4.955  -0.103  1.00  0.00           H  
HETATM   62  H26 UNL     1      -4.558   6.263  -1.639  1.00  0.00           H  
HETATM   63  H27 UNL     1      -3.672   6.948  -0.188  1.00  0.00           H  
HETATM   64  H28 UNL     1      -2.784   6.372  -1.670  1.00  0.00           H  
HETATM   65  H29 UNL     1      -6.836   4.096  -0.605  1.00  0.00           H  
HETATM   66  H30 UNL     1      -5.622   2.280   0.423  1.00  0.00           H  
HETATM   67  H31 UNL     1      -4.310  -0.033   3.058  1.00  0.00           H  
HETATM   68  H32 UNL     1      -4.905   1.635   2.906  1.00  0.00           H  
HETATM   69  H33 UNL     1      -5.625   0.421   1.861  1.00  0.00           H  
HETATM   70  H34 UNL     1      -2.235  -0.471   1.786  1.00  0.00           H  
HETATM   71  H35 UNL     1      -2.176  -0.376  -1.138  1.00  0.00           H  
HETATM   72  H36 UNL     1      -4.188  -2.010  -1.334  1.00  0.00           H  
HETATM   73  H37 UNL     1      -3.697  -4.023  -0.237  1.00  0.00           H  
HETATM   74  H38 UNL     1      -1.129  -3.897  -1.835  1.00  0.00           H  
HETATM   75  H39 UNL     1      -2.591  -5.035  -1.862  1.00  0.00           H  
HETATM   76  H40 UNL     1      -2.667  -3.447  -2.622  1.00  0.00           H  
HETATM   77  H41 UNL     1      -2.331  -4.277   1.419  1.00  0.00           H  
HETATM   78  H42 UNL     1      -1.744  -2.657   1.228  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3   36
CONECT    3    4   40
CONECT    4    5   41   42
CONECT    5    6   17   43
CONECT    6    7   44   45
CONECT    7    8   18   46
CONECT    8    9   47   48
CONECT    9   10   16   17
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   14   53
CONECT   13   54   55   56
CONECT   14   15   16   57
CONECT   15   58   59   60
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   22   28
CONECT   22   23   61
CONECT   23   24   25   25
CONECT   24   62   63   64
CONECT   25   26   27
CONECT   26   65
CONECT   27   28   28   66
CONECT   28   29
CONECT   29   30   31   31
CONECT   30   67   68   69
CONECT   31   32   70
CONECT   32   33   33   71
CONECT   33   34   72
CONECT   34   35   36   73
CONECT   35   74   75   76
CONECT   36   77   78
END

HMDB0254729
     RDKit          3D
milbemycin beta3
 78 81  0  0  0  0  0  0  0  0999 V2000
   -0.5570   -5.7359    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -4.2147    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -3.6966    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495   -2.7417   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -1.4023   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620   -0.5837    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938    0.8232    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    1.4127   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150    0.5247   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076    1.0946   -1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0442    0.1843   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699    0.3737   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3992    1.7242   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541    0.2958    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035   -1.0481    1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    0.4333    0.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -0.7363   -0.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730    1.5333    1.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614    2.6467    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807    3.6694    1.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    3.0268    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916    4.3013    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027    4.8222   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667    6.1775   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606    4.1003   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9901    4.6192   -0.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056    2.8451    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770    2.3046    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051    0.9356    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6559    0.7187    2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886   -0.1323    0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -0.8760   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773   -2.0419   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629   -3.4114   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113   -4.0032   -1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942   -3.5937    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -6.1460    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006   -6.2270    0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -6.0296   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -4.0501    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -2.5058   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -3.1379   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369   -1.5894    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -0.4926   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167   -1.0583    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    0.6587    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987    2.4109   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801    1.4800   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    2.1029   -1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898    1.1019   -2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507    0.4753   -2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855   -0.8699   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036   -0.3851   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818    2.4205    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599    2.1276   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3975    1.6516    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    1.0623    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898   -1.0819    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810   -1.1525    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8095   -1.8605    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411    4.9550   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578    6.2634   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717    6.9480   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    6.3723   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8362    4.0964   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6221    2.2796    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101   -0.0326    3.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045    1.6347    2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6250    0.4213    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348   -0.4710    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761   -0.3756   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876   -2.0102   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970   -4.0226   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292   -3.8975   -1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -5.0350   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6669   -3.4468   -2.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308   -4.2771    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -2.6569    1.2276 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
  9 17  1  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36  2  1  0
 17  5  1  0
 28 21  1  0
 16  9  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 15 60  1  0
 22 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 26 65  1  0
 27 66  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 33 72  1  0
 34 73  1  0
 35 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₄₂O₅

Average Molecular Weight

494.672

Monoisotopic Molecular Weight

494.303224452

IUPAC Name

7'-hydroxy-5,6,6',10',14',16'-hexamethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-4',6',8',10',12',16'-hexaen-3'-one

Traditional Name

7'-hydroxy-5,6,6',10',14',16'-hexamethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-4',6',8',10',12',16'-hexaen-3'-one

CAS Registry Number

Not Available

SMILES

CC1CCC2(CC3CC(CC=C(C)CC(C)C=CC=C(C)C4=CC(O)=C(C)C=C4C(=O)O3)O2)OC1C

InChI Identifier

InChI=1S/C31H42O5/c1-19-8-7-9-22(4)27-17-29(32)23(5)15-28(27)30(33)34-26-16-25(11-10-20(2)14-19)36-31(18-26)13-12-21(3)24(6)35-31/h7-10,15,17,19,21,24-26,32H,11-14,16,18H2,1-6H3

InChI Key

PPMBESPRWFQXDF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as milbemycins. These are a group of macrolides with a structure containing a 16-membered lactone ring fused to a 1,7-dioxaspiroundecane ring system and to either a benzofuran (or hydrogenated derivative thereof). In some cases (e.G. Milbemycin E), the tetrahydrofuranyl ring is missing. Milbemycins can be o-glycosylated at C13 to form Avermectins. Milbemycins are produced by Streptomyces species.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Milbemycins

Direct Parent

Milbemycins

Alternative Parents

Substituents

Milbemycin
1-hydroxy-2-unsubstituted benzenoid
Ketal
Oxane
Benzenoid
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen 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	6.22	ALOGPS
logP	7.56	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	8.77	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	146.45 m³·mol⁻¹	ChemAxon
Polarizability	56.35 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	224.348	30932474
DeepCCS	[M-H]-	221.99	30932474
DeepCCS	[M-2H]-	254.875	30932474
DeepCCS	[M+Na]+	230.759	30932474
AllCCS	[M+H]+	222.3	32859911
AllCCS	[M+H-H2O]+	220.0	32859911
AllCCS	[M+NH4]+	224.3	32859911
AllCCS	[M+Na]+	224.9	32859911
AllCCS	[M-H]-	234.2	32859911
AllCCS	[M+Na-2H]-	237.0	32859911
AllCCS	[M+HCOO]-	240.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
milbemycin beta3	CC1CCC2(CC3CC(CC=C(C)CC(C)C=CC=C(C)C4=CC(O)=C(C)C=C4C(=O)O3)O2)OC1C	4570.3	Standard polar	33892256
milbemycin beta3	CC1CCC2(CC3CC(CC=C(C)CC(C)C=CC=C(C)C4=CC(O)=C(C)C=C4C(=O)O3)O2)OC1C	3697.4	Standard non polar	33892256
milbemycin beta3	CC1CCC2(CC3CC(CC=C(C)CC(C)C=CC=C(C)C4=CC(O)=C(C)C=C4C(=O)O3)O2)OC1C	3722.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin beta3 GC-MS (Non-derivatized) - 70eV, Positive	splash10-057i-9105800000-1f8b65e19bfeb36bb4c9	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin beta3 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin beta3 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin beta3 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milbemycin beta3 10V, Positive-QTOF	splash10-0002-0000900000-ef298f452494dedf5137	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milbemycin beta3 20V, Positive-QTOF	splash10-0a6s-3000900000-84b9b63fb7329de72633	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milbemycin beta3 40V, Positive-QTOF	splash10-0kfw-4004900000-88838e726ded7dca5f84	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milbemycin beta3 10V, Negative-QTOF	splash10-0006-0000900000-c32abd01db5d5ed3a37b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milbemycin beta3 20V, Negative-QTOF	splash10-0006-0302900000-507da90ef46647f73c08	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milbemycin beta3 40V, Negative-QTOF	splash10-0a4i-2403900000-404fe205fa07b4fe31aa	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

185845

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 Milbemycin beta3 (HMDB0254729)

MOL for HMDB0254729 (Milbemycin beta3)

3D MOL for HMDB0254729 (Milbemycin beta3)

3D SDF for HMDB0254729 (Milbemycin beta3)

3D-SDF for HMDB0254729 (Milbemycin beta3)

PDB for HMDB0254729 (Milbemycin beta3)

3D PDB for HMDB0254729 (Milbemycin beta3)

SMILES for HMDB0254729 (Milbemycin beta3)

INCHI for HMDB0254729 (Milbemycin beta3)

Structure for HMDB0254729 (Milbemycin beta3)

3D Structure for HMDB0254729 (Milbemycin beta3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra