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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:07:11 UTC

Update Date

2021-09-26 23:08:56 UTC

HMDB ID

HMDB0254728

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Milbemycin beta2

Description

Milbemycin beta2, also known as milbemycin β2, 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. Based on a literature review very few articles have been published on Milbemycin beta2. This compound has been identified in human blood as reported by (PMID: 31557052 ). Milbemycin beta2 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Milbemycin beta2 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

  Mrv1533004171508532D          

 40 43  0  0  0  0            999 V2000
   10.7607   -2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0826   -2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3366   -2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6584   -2.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9125   -2.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8447   -1.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5228   -1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2688   -1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9469   -1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665   -2.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884   -2.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5562   -3.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022   -3.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700   -4.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918   -5.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9459   -4.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781   -3.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677   -5.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218   -4.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539   -4.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436   -5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977   -4.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -4.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -3.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620   -3.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839   -3.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402   -2.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -2.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -2.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0804   -1.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045   -1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505   -1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1321   -3.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7424   -2.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9803   -3.3545    0.0000 O   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 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
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  4  0  0  0
 21 22  2  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 34 35  1  0  0  0  0
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 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 11 38  1  0  0  0  0
 33 39  1  0  0  0  0
 13 40  1  0  0  0  0
  5 40  1  0  0  0  0
M  END

HMDB0254728
     RDKit          3D
Milbemycin beta2
 90 93  0  0  0  0  0  0  0  0999 V2000
    5.7470   -2.5239    1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561   -3.4036    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689   -2.4923   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -1.4589    0.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077   -0.3125   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781    0.0460   -1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683   -1.1474   -2.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936   -2.1750   -1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8132   -3.4033   -1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198   -0.3421   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906   -0.4637   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -0.0539    1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898    1.0583    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    2.3419    0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142    3.3879    1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    3.9299    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2990   -0.8703   -1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770    0.0606   -1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1533004171508532D          

 40 43  0  0  0  0            999 V2000
   10.7607   -2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0826   -2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3366   -2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6584   -2.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9125   -2.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8447   -1.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5228   -1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2688   -1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9469   -1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665   -2.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884   -2.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5562   -3.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022   -3.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700   -4.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918   -5.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9459   -4.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781   -3.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677   -5.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218   -4.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539   -4.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436   -5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977   -4.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -4.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -3.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620   -3.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839   -3.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402   -2.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -2.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -2.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264   -1.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804   -1.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045   -1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505   -1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183   -2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0643   -2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1321   -3.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7424   -2.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9803   -3.3545    0.0000 O   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 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
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  4  0  0  0
 21 22  2  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  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
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 11 38  1  0  0  0  0
 33 39  1  0  0  0  0
 13 40  1  0  0  0  0
  5 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254728

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1OC2(CCC1C)CC1CC(CC=C(C)CC(C)C=CC=C(CO)C3(O)CC(OC)C(C)=CC3C(=O)O1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O7/c1-7-29-23(4)13-14-32(40-29)18-27-17-26(39-32)12-11-22(3)15-21(2)9-8-10-25(20-34)33(36)19-30(37-6)24(5)16-28(33)31(35)38-27/h8-11,16,21,23,26-30,34,36H,7,12-15,17-20H2,1-6H3

> <INCHI_KEY>
PGFGQERXTDRVHO-UHFFFAOYSA-N

> <FORMULA>
C33H50O7

> <MOLECULAR_WEIGHT>
558.756

> <EXACT_MASS>
558.35565395

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
63.65932156807925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-ethyl-9'-hydroxy-10'-(hydroxymethyl)-7'-methoxy-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraen-3'-one

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
4.701101338333333

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.163447042370933

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.489056856088425

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7710049663174017

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
158.7605

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethyl-9'-hydroxy-10'-(hydroxymethyl)-7'-methoxy-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraen-3'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254728
     RDKit          3D
Milbemycin beta2
 90 93  0  0  0  0  0  0  0  0999 V2000
    5.7470   -2.5239    1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561   -3.4036    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689   -2.4923   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -1.4589    0.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077   -0.3125   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781    0.0460   -1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683   -1.1474   -2.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936   -2.1750   -1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8132   -3.4033   -1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198   -0.3421   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906   -0.4637   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -0.0539    1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898    1.0583    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3142    3.3879    1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    3.9299    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253    5.3955    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2240    3.7347    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1500    3.1398   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774    2.8866   -1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826    1.9619   -1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3035    0.6591   -1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4307   -0.0032   -2.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2990   -0.8703   -1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770    0.0606   -1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    0.6721   -2.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365    0.2762   -0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1066   -1.6527   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7571   -3.7212   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323   -4.2656   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1274   -3.2159   -2.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -1.2300   -1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    0.6013   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402   -1.5485   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914    0.2473    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337   -0.9055    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    1.2646    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    2.8099   -0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528    2.1902   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023    3.7295    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709    5.5746    2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626    5.8627    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612    5.9310    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279    2.8768    2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549    2.1800    1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135    4.8279    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489    2.7264    2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055    4.4082    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3348    3.1680    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    2.8781   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252    3.5626   -2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0183    0.7937   -2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0921   -0.5735   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816   -0.4395   -4.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165   -2.1080   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8478    0.5889    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    0.3374    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427   -1.1517    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684   -2.6507    3.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7865   -2.4417    2.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -3.3610    2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6080   -3.6865    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6596   -1.2215   -2.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  5 10  1  0
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 35 89  1  0
 36 90  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      20.087  -4.289   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.821  -5.166   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.428  -4.508   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      16.162  -5.385   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.770  -4.727   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.643  -3.192   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.909  -2.315   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.302  -2.973   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.568  -2.096   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.378  -4.069   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.112  -4.946   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.238  -6.481   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.631  -7.139   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.757  -8.674   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.491  -9.551   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.099  -8.893   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.972  -7.358   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.833  -9.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.441  -9.112   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.314  -7.577   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.175  -9.989   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.782  -9.331   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.656  -7.797   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.922  -6.920   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.529  -6.262   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.263  -7.139   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.795  -5.385   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.255  -5.350   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.403  -4.727   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.276  -3.192   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.883  -2.534   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.757  -1.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.542  -2.315   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.934  -2.973   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.061  -4.508   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.453  -5.166   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.580  -6.700   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.719  -4.289   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.415  -0.780   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.897  -6.262   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10   40                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   38                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   40                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29   35                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   27   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   11                                                       
CONECT   39   33                                                            
CONECT   40   13    5                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0254728
HETATM    1  C1  UNL     1       5.747  -2.524   1.584  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.756  -3.404   0.817  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.169  -2.492  -0.273  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.567  -1.459   0.338  1.00  0.00           O  
HETATM    5  C4  UNL     1       3.308  -0.313  -0.354  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.378   0.046  -1.389  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.768  -1.147  -2.195  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.294  -2.175  -1.195  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.813  -3.403  -1.862  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.020  -0.342  -1.133  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.791  -0.464  -0.273  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.185  -0.054   1.123  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.190   1.058   1.158  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.729   2.342   0.523  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.314   3.388   1.494  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.105   3.930   1.578  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.025   5.395   1.760  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.145   3.116   1.505  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.224   3.735   0.650  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.567   3.454   1.296  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.150   3.140  -0.696  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.077   2.887  -1.577  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.183   1.962  -1.577  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.304   0.659  -1.568  1.00  0.00           C  
HETATM   25  C24 UNL     1      -5.431  -0.003  -2.380  1.00  0.00           C  
HETATM   26  O2  UNL     1      -4.926  -0.860  -3.324  1.00  0.00           O  
HETATM   27  C25 UNL     1      -3.496  -0.347  -0.846  1.00  0.00           C  
HETATM   28  O3  UNL     1      -4.323  -1.520  -0.696  1.00  0.00           O  
HETATM   29  C26 UNL     1      -3.130  -0.023   0.562  1.00  0.00           C  
HETATM   30  C27 UNL     1      -3.024  -1.368   1.311  1.00  0.00           C  
HETATM   31  O4  UNL     1      -4.307  -1.843   1.439  1.00  0.00           O  
HETATM   32  C28 UNL     1      -4.766  -1.966   2.729  1.00  0.00           C  
HETATM   33  C29 UNL     1      -2.158  -2.268   0.502  1.00  0.00           C  
HETATM   34  C30 UNL     1      -1.621  -3.487   1.164  1.00  0.00           C  
HETATM   35  C31 UNL     1      -1.835  -2.058  -0.758  1.00  0.00           C  
HETATM   36  C32 UNL     1      -2.299  -0.870  -1.568  1.00  0.00           C  
HETATM   37  C33 UNL     1      -1.177   0.061  -1.748  1.00  0.00           C  
HETATM   38  O5  UNL     1      -1.153   0.672  -2.881  1.00  0.00           O  
HETATM   39  O6  UNL     1      -0.236   0.276  -0.819  1.00  0.00           O  
HETATM   40  O7  UNL     1       3.391   0.725   0.573  1.00  0.00           O  
HETATM   41  H1  UNL     1       5.424  -1.467   1.585  1.00  0.00           H  
HETATM   42  H2  UNL     1       6.767  -2.608   1.167  1.00  0.00           H  
HETATM   43  H3  UNL     1       5.811  -2.837   2.649  1.00  0.00           H  
HETATM   44  H4  UNL     1       4.002  -3.727   1.535  1.00  0.00           H  
HETATM   45  H5  UNL     1       5.351  -4.223   0.372  1.00  0.00           H  
HETATM   46  H6  UNL     1       3.410  -3.110  -0.821  1.00  0.00           H  
HETATM   47  H7  UNL     1       5.299   0.414  -0.870  1.00  0.00           H  
HETATM   48  H8  UNL     1       3.947   0.820  -2.050  1.00  0.00           H  
HETATM   49  H9  UNL     1       3.948  -1.614  -2.748  1.00  0.00           H  
HETATM   50  H10 UNL     1       5.561  -0.836  -2.902  1.00  0.00           H  
HETATM   51  H11 UNL     1       6.107  -1.653  -0.636  1.00  0.00           H  
HETATM   52  H12 UNL     1       6.757  -3.721  -1.344  1.00  0.00           H  
HETATM   53  H13 UNL     1       5.132  -4.266  -1.838  1.00  0.00           H  
HETATM   54  H14 UNL     1       6.127  -3.216  -2.924  1.00  0.00           H  
HETATM   55  H15 UNL     1       2.071  -1.230  -1.791  1.00  0.00           H  
HETATM   56  H16 UNL     1       1.943   0.601  -1.708  1.00  0.00           H  
HETATM   57  H17 UNL     1       0.540  -1.549  -0.207  1.00  0.00           H  
HETATM   58  H18 UNL     1       0.291   0.247   1.676  1.00  0.00           H  
HETATM   59  H19 UNL     1       1.634  -0.906   1.688  1.00  0.00           H  
HETATM   60  H20 UNL     1       2.399   1.265   2.226  1.00  0.00           H  
HETATM   61  H21 UNL     1       2.585   2.810  -0.064  1.00  0.00           H  
HETATM   62  H22 UNL     1       0.953   2.190  -0.234  1.00  0.00           H  
HETATM   63  H23 UNL     1       2.102   3.730   2.194  1.00  0.00           H  
HETATM   64  H24 UNL     1      -0.871   5.575   2.463  1.00  0.00           H  
HETATM   65  H25 UNL     1       0.863   5.863   2.235  1.00  0.00           H  
HETATM   66  H26 UNL     1      -0.161   5.931   0.794  1.00  0.00           H  
HETATM   67  H27 UNL     1      -1.528   2.877   2.524  1.00  0.00           H  
HETATM   68  H28 UNL     1      -0.855   2.180   1.033  1.00  0.00           H  
HETATM   69  H29 UNL     1      -2.013   4.828   0.651  1.00  0.00           H  
HETATM   70  H30 UNL     1      -3.449   2.726   2.101  1.00  0.00           H  
HETATM   71  H31 UNL     1      -3.905   4.408   1.797  1.00  0.00           H  
HETATM   72  H32 UNL     1      -4.335   3.168   0.562  1.00  0.00           H  
HETATM   73  H33 UNL     1      -1.116   2.878  -1.017  1.00  0.00           H  
HETATM   74  H34 UNL     1      -2.925   3.563  -2.491  1.00  0.00           H  
HETATM   75  H35 UNL     1      -5.182   2.480  -1.602  1.00  0.00           H  
HETATM   76  H36 UNL     1      -6.018   0.794  -2.836  1.00  0.00           H  
HETATM   77  H37 UNL     1      -6.092  -0.574  -1.714  1.00  0.00           H  
HETATM   78  H38 UNL     1      -4.782  -0.440  -4.223  1.00  0.00           H  
HETATM   79  H39 UNL     1      -4.216  -2.108  -1.473  1.00  0.00           H  
HETATM   80  H40 UNL     1      -3.848   0.589   1.105  1.00  0.00           H  
HETATM   81  H41 UNL     1      -2.086   0.337   0.551  1.00  0.00           H  
HETATM   82  H42 UNL     1      -2.543  -1.152   2.286  1.00  0.00           H  
HETATM   83  H43 UNL     1      -4.168  -2.651   3.349  1.00  0.00           H  
HETATM   84  H44 UNL     1      -4.950  -0.981   3.226  1.00  0.00           H  
HETATM   85  H45 UNL     1      -5.786  -2.442   2.650  1.00  0.00           H  
HETATM   86  H46 UNL     1      -1.461  -3.361   2.248  1.00  0.00           H  
HETATM   87  H47 UNL     1      -2.226  -4.381   0.930  1.00  0.00           H  
HETATM   88  H48 UNL     1      -0.608  -3.686   0.729  1.00  0.00           H  
HETATM   89  H49 UNL     1      -1.206  -2.773  -1.256  1.00  0.00           H  
HETATM   90  H50 UNL     1      -2.660  -1.222  -2.568  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4    8   46
CONECT    4    5
CONECT    5    6   10   40
CONECT    6    7   47   48
CONECT    7    8   49   50
CONECT    8    9   51
CONECT    9   52   53   54
CONECT   10   11   55   56
CONECT   11   12   39   57
CONECT   12   13   58   59
CONECT   13   14   40   60
CONECT   14   15   61   62
CONECT   15   16   16   63
CONECT   16   17   18
CONECT   17   64   65   66
CONECT   18   19   67   68
CONECT   19   20   21   69
CONECT   20   70   71   72
CONECT   21   22   22   73
CONECT   22   23   74
CONECT   23   24   24   75
CONECT   24   25   27
CONECT   25   26   76   77
CONECT   26   78
CONECT   27   28   29   36
CONECT   28   79
CONECT   29   30   80   81
CONECT   30   31   33   82
CONECT   31   32
CONECT   32   83   84   85
CONECT   33   34   35   35
CONECT   34   86   87   88
CONECT   35   36   89
CONECT   36   37   90
CONECT   37   38   38   39
END

HMDB0254728
     RDKit          3D
Milbemycin beta2
 90 93  0  0  0  0  0  0  0  0999 V2000
    5.7470   -2.5239    1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561   -3.4036    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689   -2.4923   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -1.4589    0.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077   -0.3125   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781    0.0460   -1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683   -1.1474   -2.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936   -2.1750   -1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8132   -3.4033   -1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198   -0.3421   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906   -0.4637   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -0.0539    1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898    1.0583    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    2.3419    0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142    3.3879    1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    3.9299    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253    5.3955    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    3.1164    1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240    3.7347    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669    3.4538    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500    3.1398   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774    2.8866   -1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826    1.9619   -1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3035    0.6591   -1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4307   -0.0032   -2.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9261   -0.8599   -3.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4955   -0.3474   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3232   -1.5198   -0.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298   -0.0230    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -1.3683    1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072   -1.8425    1.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656   -1.9661    2.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579   -2.2676    0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208   -3.4868    1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354   -2.0580   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990   -0.8703   -1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770    0.0606   -1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    0.6721   -2.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365    0.2762   -0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    0.7247    0.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243   -1.4671    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7674   -2.6077    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -2.8370    2.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018   -3.7271    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3508   -4.2226    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097   -3.1095   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990    0.4142   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471    0.8204   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479   -1.6138   -2.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5609   -0.8358   -2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066   -1.6527   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7571   -3.7212   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323   -4.2656   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1274   -3.2159   -2.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -1.2300   -1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    0.6013   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402   -1.5485   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914    0.2473    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337   -0.9055    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    1.2646    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0183    0.7937   -2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0921   -0.5735   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816   -0.4395   -4.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165   -2.1080   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8478    0.5889    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    0.3374    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427   -1.1517    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684   -2.6507    3.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9501   -0.9814    3.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7865   -2.4417    2.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -3.3610    2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263   -4.3808    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080   -3.6865    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055   -2.7734   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596   -1.2215   -2.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Milbemycin b2	Generator
Milbemycin β2	Generator

Chemical Formula

C₃₃H₅₀O₇

Average Molecular Weight

558.756

Monoisotopic Molecular Weight

558.35565395

IUPAC Name

6-ethyl-9'-hydroxy-10'-(hydroxymethyl)-7'-methoxy-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraen-3'-one

Traditional Name

6-ethyl-9'-hydroxy-10'-(hydroxymethyl)-7'-methoxy-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraen-3'-one

CAS Registry Number

Not Available

SMILES

CCC1OC2(CCC1C)CC1CC(CC=C(C)CC(C)C=CC=C(CO)C3(O)CC(OC)C(C)=CC3C(=O)O1)O2

InChI Identifier

InChI=1S/C33H50O7/c1-7-29-23(4)13-14-32(40-29)18-27-17-26(39-32)12-11-22(3)15-21(2)9-8-10-25(20-34)33(36)19-30(37-6)24(5)16-28(33)31(35)38-27/h8-11,16,21,23,26-30,34,36H,7,12-15,17-20H2,1-6H3

InChI Key

PGFGQERXTDRVHO-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
Ketal
Oxane
Tertiary alcohol
Carboxylic acid ester
Lactone
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.56	ALOGPS
logP	4.7	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.49	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	158.76 m³·mol⁻¹	ChemAxon
Polarizability	63.66 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]+	233.183	30932474
DeepCCS	[M-H]-	230.825	30932474
DeepCCS	[M-2H]-	263.744	30932474
DeepCCS	[M+Na]+	239.377	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Milbemycin beta2	CCC1OC2(CCC1C)CC1CC(CC=C(C)CC(C)C=CC=C(CO)C3(O)CC(OC)C(C)=CC3C(=O)O1)O2	4050.3	Standard polar	33892256
Milbemycin beta2	CCC1OC2(CCC1C)CC1CC(CC=C(C)CC(C)C=CC=C(CO)C3(O)CC(OC)C(C)=CC3C(=O)O1)O2	3979.8	Standard non polar	33892256
Milbemycin beta2	CCC1OC2(CCC1C)CC1CC(CC=C(C)CC(C)C=CC=C(CO)C3(O)CC(OC)C(C)=CC3C(=O)O1)O2	4061.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin beta2 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin beta2 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin beta2 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin beta2 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin beta2 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milbemycin beta2 GC-MS (TBDMS_2_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 beta2 10V, Positive-QTOF	splash10-0zfr-0000090000-ec7ac5e456853c8ccb18	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milbemycin beta2 20V, Positive-QTOF	splash10-05mo-2000190000-df2ef424079d3cc8d866	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milbemycin beta2 40V, Positive-QTOF	splash10-0pvv-6100940000-85956791fd9c523a3741	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milbemycin beta2 10V, Negative-QTOF	splash10-0a4i-0000090000-6c3816f0ef97e6be608b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milbemycin beta2 20V, Negative-QTOF	splash10-0a4r-1300390000-437f58dc3b5300c72d81	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milbemycin beta2 40V, Negative-QTOF	splash10-01px-1901530000-1d8444453477c91c6a43	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

185844

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 beta2 (HMDB0254728)

MOL for HMDB0254728 (Milbemycin beta2)

3D MOL for HMDB0254728 (Milbemycin beta2)

3D SDF for HMDB0254728 (Milbemycin beta2)

3D-SDF for HMDB0254728 (Milbemycin beta2)

PDB for HMDB0254728 (Milbemycin beta2)

3D PDB for HMDB0254728 (Milbemycin beta2)

SMILES for HMDB0254728 (Milbemycin beta2)

INCHI for HMDB0254728 (Milbemycin beta2)

Structure for HMDB0254728 (Milbemycin beta2)

3D Structure for HMDB0254728 (Milbemycin beta2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra