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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:12:47 UTC

Update Date

2022-11-23 22:29:19 UTC

HMDB ID

HMDB0257306

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Rosamicin

Description

2-(9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl)acetaldehyde belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review very few articles have been published on 2-(9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl)acetaldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). Rosamicin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Rosamicin 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


  Mrv1533004151517242D          

 41 43  0  0  0  0            999 V2000
    3.9069    1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    0.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -1.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3109   -0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0685   -0.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2148   -1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398   -1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572   -1.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188   -2.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764   -1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9725   -0.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7301   -0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8261    0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3917   -1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2957   -1.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380   -2.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4420   -3.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9573   -2.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7149   -2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3612   -2.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0380   -1.4344    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  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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
 15 16  1  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
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 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
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 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

HMDB0257306
     RDKit          3D
ROSAMICIN
 92 94  0  0  0  0  0  0  0  0999 V2000
   -3.9184   -4.2344    1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9366   -3.1008    1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2826   -1.3239    1.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930   -1.6861    2.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649   -2.0084    3.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -1.7586    1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -1.2420   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -2.3710   -0.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -0.7219   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104   -0.3623   -2.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7332   -0.0025   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3800   -0.3391    2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6119   -0.6607    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40  3  1  0
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 41 92  1  0
M  END


  Mrv1533004151517242D          

 41 43  0  0  0  0            999 V2000
    3.9069    1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    0.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -1.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3109   -0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0685   -0.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2148   -1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398   -1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572   -1.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188   -2.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764   -1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9725   -0.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7301   -0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8261    0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3917   -1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2957   -1.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380   -2.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4420   -3.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9573   -2.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7149   -2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8612   -3.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612   -2.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228   -2.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267   -3.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5883   -4.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035   -2.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075   -3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -4.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499   -3.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -4.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883   -3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843   -2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227   -2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -1.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380   -1.4344    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  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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
 15 16  1  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
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 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
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257306

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C

> <INCHI_IDENTIFIER>
InChI=1S/C31H51NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12-13,17-22,24-25,27-30,35,37H,9,11,14-16H2,1-8H3

> <INCHI_KEY>
IUPCWCLVECYZRV-UHFFFAOYSA-N

> <FORMULA>
C31H51NO9

> <MOLECULAR_WEIGHT>
581.747

> <EXACT_MASS>
581.356382226

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
63.50054316146198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl)acetaldehyde

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.6783901726666675

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.607554203734928

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.824534471176175

> <JCHEM_PKA_STRONGEST_BASIC>
7.681222710921541

> <JCHEM_POLAR_SURFACE_AREA>
135.13

> <JCHEM_REFRACTIVITY>
153.41869999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl)acetaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257306
     RDKit          3D
ROSAMICIN
 92 94  0  0  0  0  0  0  0  0999 V2000
   -3.9184   -4.2344    1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9366   -3.1008    1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376   -1.7909    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826   -1.3239    1.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930   -1.6861    2.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649   -2.0084    3.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -1.7586    1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -1.2420   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -2.3710   -0.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -0.7219   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104   -0.3623   -2.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    0.2582   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158    0.4067   -1.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1356   -1.3447   -1.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596   -2.3348   -1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -3.2457   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001   -1.8882   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4276   -0.4930   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6665    0.0875   -0.9353 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7894   -0.6302   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8268    1.4809   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    0.4001   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    1.4676   -0.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    1.5080    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041    2.4746    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688    1.8993    2.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759    0.7866    2.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957    2.2021   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506    3.4909   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942    4.6543   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9478    5.0045   -0.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2186    2.0856   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356    1.3766    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613    1.7035    1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3047    0.3027   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8410   -3.3694    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1039   -2.0871   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -2.5684   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4395   -1.5650    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4588   -0.9146   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    0.0338    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5054    1.7217    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4380    2.1409   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9402    1.6762   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    0.7391   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649    2.3509   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451    1.2169    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    2.8772    0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 41 92  1  0
M  END

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       7.293   2.222   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.114   0.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.349  -0.228   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.763   0.382   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.998  -0.538   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.818  -2.068   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.412   0.071   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.647  -0.849   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.061  -0.239   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.468  -2.378   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.008  -2.397   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.053  -2.988   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.288  -3.908   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.703  -3.299   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.882  -1.769   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.296  -1.159   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.475   0.370   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.531  -2.079   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.352  -3.609   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.938  -4.219   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.758  -5.748   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      18.587  -4.529   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      20.001  -3.920   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.408  -6.059   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.874  -4.518   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.109  -5.438   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.930  -6.967   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.165  -7.887   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.460  -5.127   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.281  -6.657   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.516  -7.577   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.866  -7.266   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.687  -8.796   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.631  -6.346   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.811  -4.817   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.576  -3.897   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.656  -5.131   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.341  -2.976   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.755  -2.367   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.169  -1.757   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.404  -2.677   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   14   21                                                  
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   12   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   25   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   36   40                                                  
CONECT   40   39    3   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

COMPND    HMDB0257307
HETATM    1  C1  UNL     1       5.288   3.924   0.657  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.201   2.455   1.099  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.657   1.608  -0.024  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.386   1.979  -0.447  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.280   2.305   0.291  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.689   3.431   0.184  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.722   1.347   1.254  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.305   1.654   1.648  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.355   2.515   0.808  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.455   0.335   1.865  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.474   0.657   2.945  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.071  -0.197   0.619  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.455  -0.365   0.737  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.176   0.473  -0.103  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.747   1.439   0.755  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.805   0.800   1.394  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.155   1.394   2.722  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.951   0.855   0.394  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.578   0.057  -0.809  1.00  0.00           C  
HETATM   20  N1  UNL     1      -6.112   0.745  -1.979  1.00  0.00           N  
HETATM   21  C15 UNL     1      -7.564   0.804  -1.925  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.531   2.057  -2.158  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.127  -0.179  -1.020  1.00  0.00           C  
HETATM   24  O6  UNL     1      -3.937  -1.580  -0.939  1.00  0.00           O  
HETATM   25  C18 UNL     1      -0.483  -1.456   0.064  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.275  -2.313   1.019  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.622  -2.745   2.123  1.00  0.00           C  
HETATM   28  O7  UNL     1      -1.779  -2.458   2.156  1.00  0.00           O  
HETATM   29  C21 UNL     1       0.252  -1.216  -1.238  1.00  0.00           C  
HETATM   30  C22 UNL     1       1.276  -2.244  -1.579  1.00  0.00           C  
HETATM   31  C23 UNL     1       0.493  -3.514  -1.960  1.00  0.00           C  
HETATM   32  C24 UNL     1       2.064  -1.767  -2.773  1.00  0.00           C  
HETATM   33  O8  UNL     1       1.596  -0.767  -3.434  1.00  0.00           O  
HETATM   34  C25 UNL     1       3.302  -2.339  -3.243  1.00  0.00           C  
HETATM   35  C26 UNL     1       4.456  -2.416  -2.610  1.00  0.00           C  
HETATM   36  C27 UNL     1       4.800  -1.945  -1.268  1.00  0.00           C  
HETATM   37  C28 UNL     1       4.719  -2.917  -0.134  1.00  0.00           C  
HETATM   38  O9  UNL     1       6.197  -1.363  -1.263  1.00  0.00           O  
HETATM   39  C29 UNL     1       5.105  -0.537  -1.135  1.00  0.00           C  
HETATM   40  C30 UNL     1       4.835   0.125   0.188  1.00  0.00           C  
HETATM   41  C31 UNL     1       6.110  -0.066   1.015  1.00  0.00           C  
HETATM   42  H1  UNL     1       4.280   4.369   0.568  1.00  0.00           H  
HETATM   43  H2  UNL     1       5.987   4.497   1.277  1.00  0.00           H  
HETATM   44  H3  UNL     1       5.708   3.901  -0.386  1.00  0.00           H  
HETATM   45  H4  UNL     1       4.467   2.440   1.928  1.00  0.00           H  
HETATM   46  H5  UNL     1       6.161   2.116   1.503  1.00  0.00           H  
HETATM   47  H6  UNL     1       5.341   1.843  -0.908  1.00  0.00           H  
HETATM   48  H7  UNL     1       1.757   0.304   0.849  1.00  0.00           H  
HETATM   49  H8  UNL     1       2.391   1.305   2.153  1.00  0.00           H  
HETATM   50  H9  UNL     1       0.375   2.179   2.645  1.00  0.00           H  
HETATM   51  H10 UNL     1      -0.854   3.232   1.308  1.00  0.00           H  
HETATM   52  H11 UNL     1       0.259  -0.374   2.272  1.00  0.00           H  
HETATM   53  H12 UNL     1      -2.409   0.108   2.856  1.00  0.00           H  
HETATM   54  H13 UNL     1      -0.985   0.486   3.941  1.00  0.00           H  
HETATM   55  H14 UNL     1      -1.735   1.739   2.929  1.00  0.00           H  
HETATM   56  H15 UNL     1      -0.867   0.603  -0.171  1.00  0.00           H  
HETATM   57  H16 UNL     1      -2.396   1.062  -0.672  1.00  0.00           H  
HETATM   58  H17 UNL     1      -4.552  -0.283   1.501  1.00  0.00           H  
HETATM   59  H18 UNL     1      -6.260   1.377   2.890  1.00  0.00           H  
HETATM   60  H19 UNL     1      -4.722   2.399   2.888  1.00  0.00           H  
HETATM   61  H20 UNL     1      -4.720   0.739   3.518  1.00  0.00           H  
HETATM   62  H21 UNL     1      -6.896   0.496   0.845  1.00  0.00           H  
HETATM   63  H22 UNL     1      -6.082   1.942   0.142  1.00  0.00           H  
HETATM   64  H23 UNL     1      -6.181  -0.901  -0.761  1.00  0.00           H  
HETATM   65  H24 UNL     1      -7.864   1.804  -2.274  1.00  0.00           H  
HETATM   66  H25 UNL     1      -7.938   0.553  -0.908  1.00  0.00           H  
HETATM   67  H26 UNL     1      -7.974   0.032  -2.609  1.00  0.00           H  
HETATM   68  H27 UNL     1      -5.563   2.281  -3.265  1.00  0.00           H  
HETATM   69  H28 UNL     1      -4.512   2.156  -1.784  1.00  0.00           H  
HETATM   70  H29 UNL     1      -6.220   2.818  -1.700  1.00  0.00           H  
HETATM   71  H30 UNL     1      -3.830   0.087  -2.076  1.00  0.00           H  
HETATM   72  H31 UNL     1      -3.750  -1.984  -1.802  1.00  0.00           H  
HETATM   73  H32 UNL     1      -1.367  -2.107  -0.246  1.00  0.00           H  
HETATM   74  H33 UNL     1       0.500  -3.262   0.458  1.00  0.00           H  
HETATM   75  H34 UNL     1       1.194  -1.908   1.435  1.00  0.00           H  
HETATM   76  H35 UNL     1      -0.220  -3.350   2.945  1.00  0.00           H  
HETATM   77  H36 UNL     1      -0.496  -1.159  -2.087  1.00  0.00           H  
HETATM   78  H37 UNL     1       0.674  -0.197  -1.194  1.00  0.00           H  
HETATM   79  H38 UNL     1       1.943  -2.522  -0.771  1.00  0.00           H  
HETATM   80  H39 UNL     1       0.490  -3.556  -3.083  1.00  0.00           H  
HETATM   81  H40 UNL     1       0.992  -4.424  -1.592  1.00  0.00           H  
HETATM   82  H41 UNL     1      -0.576  -3.440  -1.675  1.00  0.00           H  
HETATM   83  H42 UNL     1       3.245  -2.749  -4.287  1.00  0.00           H  
HETATM   84  H43 UNL     1       5.283  -2.912  -3.161  1.00  0.00           H  
HETATM   85  H44 UNL     1       5.705  -3.306   0.174  1.00  0.00           H  
HETATM   86  H45 UNL     1       4.166  -3.828  -0.509  1.00  0.00           H  
HETATM   87  H46 UNL     1       4.121  -2.493   0.701  1.00  0.00           H  
HETATM   88  H47 UNL     1       4.915   0.095  -2.028  1.00  0.00           H  
HETATM   89  H48 UNL     1       4.018  -0.350   0.748  1.00  0.00           H  
HETATM   90  H49 UNL     1       6.436  -1.145   0.911  1.00  0.00           H  
HETATM   91  H50 UNL     1       6.960   0.507   0.602  1.00  0.00           H  
HETATM   92  H51 UNL     1       5.967   0.205   2.062  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4   40   47
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   48   49
CONECT    8    9   10   50
CONECT    9   51
CONECT   10   11   12   52
CONECT   11   53   54   55
CONECT   12   13   25   56
CONECT   13   14
CONECT   14   15   23   57
CONECT   15   16
CONECT   16   17   18   58
CONECT   17   59   60   61
CONECT   18   19   62   63
CONECT   19   20   23   64
CONECT   20   21   22
CONECT   21   65   66   67
CONECT   22   68   69   70
CONECT   23   24   71
CONECT   24   72
CONECT   25   26   29   73
CONECT   26   27   74   75
CONECT   27   28   28   76
CONECT   29   30   77   78
CONECT   30   31   32   79
CONECT   31   80   81   82
CONECT   32   33   33   34
CONECT   34   35   35   83
CONECT   35   36   84
CONECT   36   37   38   39
CONECT   37   85   86   87
CONECT   38   39
CONECT   39   40   88
CONECT   40   41   89
CONECT   41   90   91   92
END

HMDB0257306
     RDKit          3D
ROSAMICIN
 92 94  0  0  0  0  0  0  0  0999 V2000
   -3.9184   -4.2344    1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9366   -3.1008    1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376   -1.7909    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826   -1.3239    1.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930   -1.6861    2.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649   -2.0084    3.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -1.7586    1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -1.2420   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -2.3710   -0.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -0.7219   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104   -0.3623   -2.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    0.2582   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158    0.4067   -1.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -0.3959   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356   -1.3447   -1.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596   -2.3348   -1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -3.2457   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001   -1.8882   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4276   -0.4930   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6665    0.0875   -0.9353 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7894   -0.6302   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8268    1.4809   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    0.4001   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    1.4676   -0.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    1.5080    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041    2.4746    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688    1.8993    2.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759    0.7866    2.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957    2.2021   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506    3.4909   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942    4.6543   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177    3.8355   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478    5.0045   -0.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217    3.1010   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186    2.0856   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356    1.3766    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613    1.7035    1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919    1.5832    0.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3047    0.3027   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4427   -0.7240    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7691   -1.4222    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550   -4.4800    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641   -5.1139    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358   -3.9323    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8410   -3.3694    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2477   -2.9957    2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -1.8903   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -1.2619    1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   -2.8321    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -0.6092   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998   -2.2134   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926   -1.6370   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755   -0.1321   -2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881    0.4208   -2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -1.2327   -2.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -0.3928    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982   -0.9329    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1453   -3.0232   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506   -3.4405   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459   -2.8588    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -4.2305   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039   -2.0871   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -2.5684   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4237   -0.4664    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4395   -1.5650    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4588   -0.9146   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    0.0338    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5054    1.7217    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4380    2.1409   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9402    1.6762   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    0.7391   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649    2.3509   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451    1.2169    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    2.8772    0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    3.4083    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    2.4805    2.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704    2.4631   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    1.5552   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205    3.5326    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330    4.2634   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    5.3814    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183    5.1657   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4881    3.4729   -2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8182    1.6917   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415    1.3225    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2221    1.4060    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    2.8246    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332   -0.0025   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3800   -0.3391    2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8669   -1.9103   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0381   -2.0834    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6119   -0.6607    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
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 41 92  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₅₁NO₉

Average Molecular Weight

581.747

Monoisotopic Molecular Weight

581.356382226

IUPAC Name

2-(9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl)acetaldehyde

Traditional Name

2-(9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl)acetaldehyde

CAS Registry Number

Not Available

SMILES

CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C

InChI Identifier

InChI=1S/C31H51NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12-13,17-22,24-25,27-30,35,37H,9,11,14-16H2,1-8H3

InChI Key

IUPCWCLVECYZRV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Oxane
Alpha-hydrogen aldehyde
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Cyclic ketone
Oxacycle
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Organonitrogen compound
Organopnictogen compound
Alcohol
Hydrocarbon derivative
Amine
Organic nitrogen compound
Aldehyde
Organic oxide
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)

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	2.15	ALOGPS
logP	2.68	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.82	ChemAxon
pKa (Strongest Basic)	7.68	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	135.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	153.42 m³·mol⁻¹	ChemAxon
Polarizability	63.5 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	232.953	30932474
DeepCCS	[M-H]-	230.557	30932474
DeepCCS	[M-2H]-	263.441	30932474
DeepCCS	[M+Na]+	238.865	30932474
AllCCS	[M+H]+	236.9	32859911
AllCCS	[M+H-H2O]+	235.5	32859911
AllCCS	[M+NH4]+	238.2	32859911
AllCCS	[M+Na]+	238.5	32859911
AllCCS	[M-H]-	236.1	32859911
AllCCS	[M+Na-2H]-	239.9	32859911
AllCCS	[M+HCOO]-	244.1	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
ROSAMICIN,1TMS,isomer #1	CCC1OC(=O)CC(O[Si](C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C	4216.2	Semi standard non polar	33892256
ROSAMICIN,1TMS,isomer #1	CCC1OC(=O)CC(O[Si](C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C	3666.2	Standard non polar	33892256
ROSAMICIN,1TMS,isomer #1	CCC1OC(=O)CC(O[Si](C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C	4858.0	Standard polar	33892256
ROSAMICIN,1TMS,isomer #2	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C	4221.6	Semi standard non polar	33892256
ROSAMICIN,1TMS,isomer #2	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C	3668.6	Standard non polar	33892256
ROSAMICIN,1TMS,isomer #2	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C	4824.0	Standard polar	33892256
ROSAMICIN,1TMS,isomer #3	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)=C(O[Si](C)(C)C)C=CC2(C)OC2C1C	4191.7	Semi standard non polar	33892256
ROSAMICIN,1TMS,isomer #3	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)=C(O[Si](C)(C)C)C=CC2(C)OC2C1C	3664.0	Standard non polar	33892256
ROSAMICIN,1TMS,isomer #3	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)=C(O[Si](C)(C)C)C=CC2(C)OC2C1C	4974.0	Standard polar	33892256
ROSAMICIN,1TMS,isomer #4	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C=CO[Si](C)(C)C)CC(C)C(=O)C=CC2(C)OC2C1C	4200.7	Semi standard non polar	33892256
ROSAMICIN,1TMS,isomer #4	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C=CO[Si](C)(C)C)CC(C)C(=O)C=CC2(C)OC2C1C	3762.2	Standard non polar	33892256
ROSAMICIN,1TMS,isomer #4	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C=CO[Si](C)(C)C)CC(C)C(=O)C=CC2(C)OC2C1C	5024.7	Standard polar	33892256
ROSAMICIN,2TMS,isomer #1	CCC1OC(=O)CC(O[Si](C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C	4072.3	Semi standard non polar	33892256
ROSAMICIN,2TMS,isomer #1	CCC1OC(=O)CC(O[Si](C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C	3710.0	Standard non polar	33892256
ROSAMICIN,2TMS,isomer #1	CCC1OC(=O)CC(O[Si](C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C	4656.9	Standard polar	33892256
ROSAMICIN,2TMS,isomer #2	CCC1OC(=O)CC(O[Si](C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)=C(O[Si](C)(C)C)C=CC2(C)OC2C1C	4084.3	Semi standard non polar	33892256
ROSAMICIN,2TMS,isomer #2	CCC1OC(=O)CC(O[Si](C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)=C(O[Si](C)(C)C)C=CC2(C)OC2C1C	3703.5	Standard non polar	33892256
ROSAMICIN,2TMS,isomer #2	CCC1OC(=O)CC(O[Si](C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)=C(O[Si](C)(C)C)C=CC2(C)OC2C1C	4797.5	Standard polar	33892256
ROSAMICIN,2TMS,isomer #3	CCC1OC(=O)CC(O[Si](C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C=CO[Si](C)(C)C)CC(C)C(=O)C=CC2(C)OC2C1C	4074.8	Semi standard non polar	33892256
ROSAMICIN,2TMS,isomer #3	CCC1OC(=O)CC(O[Si](C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C=CO[Si](C)(C)C)CC(C)C(=O)C=CC2(C)OC2C1C	3794.7	Standard non polar	33892256
ROSAMICIN,2TMS,isomer #3	CCC1OC(=O)CC(O[Si](C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C=CO[Si](C)(C)C)CC(C)C(=O)C=CC2(C)OC2C1C	4863.8	Standard polar	33892256
ROSAMICIN,2TMS,isomer #4	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(CC=O)CC(C)=C(O[Si](C)(C)C)C=CC2(C)OC2C1C	4076.6	Semi standard non polar	33892256
ROSAMICIN,2TMS,isomer #4	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(CC=O)CC(C)=C(O[Si](C)(C)C)C=CC2(C)OC2C1C	3710.3	Standard non polar	33892256
ROSAMICIN,2TMS,isomer #4	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(CC=O)CC(C)=C(O[Si](C)(C)C)C=CC2(C)OC2C1C	4771.9	Standard polar	33892256
ROSAMICIN,2TMS,isomer #5	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C=CO[Si](C)(C)C)CC(C)C(=O)C=CC2(C)OC2C1C	4077.7	Semi standard non polar	33892256
ROSAMICIN,2TMS,isomer #5	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C=CO[Si](C)(C)C)CC(C)C(=O)C=CC2(C)OC2C1C	3790.8	Standard non polar	33892256
ROSAMICIN,2TMS,isomer #5	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C=CO[Si](C)(C)C)CC(C)C(=O)C=CC2(C)OC2C1C	4828.5	Standard polar	33892256
ROSAMICIN,2TMS,isomer #6	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C=CO[Si](C)(C)C)CC(C)=C(O[Si](C)(C)C)C=CC2(C)OC2C1C	4109.1	Semi standard non polar	33892256
ROSAMICIN,2TMS,isomer #6	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C=CO[Si](C)(C)C)CC(C)=C(O[Si](C)(C)C)C=CC2(C)OC2C1C	3778.1	Standard non polar	33892256
ROSAMICIN,2TMS,isomer #6	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C=CO[Si](C)(C)C)CC(C)=C(O[Si](C)(C)C)C=CC2(C)OC2C1C	4978.7	Standard polar	33892256
ROSAMICIN,3TMS,isomer #1	CCC1OC(=O)CC(O[Si](C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(CC=O)CC(C)=C(O[Si](C)(C)C)C=CC2(C)OC2C1C	3942.1	Semi standard non polar	33892256
ROSAMICIN,3TMS,isomer #1	CCC1OC(=O)CC(O[Si](C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(CC=O)CC(C)=C(O[Si](C)(C)C)C=CC2(C)OC2C1C	3717.3	Standard non polar	33892256
ROSAMICIN,3TMS,isomer #1	CCC1OC(=O)CC(O[Si](C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(CC=O)CC(C)=C(O[Si](C)(C)C)C=CC2(C)OC2C1C	4576.1	Standard polar	33892256
ROSAMICIN,3TMS,isomer #2	CCC1OC(=O)CC(O[Si](C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C=CO[Si](C)(C)C)CC(C)C(=O)C=CC2(C)OC2C1C	3939.8	Semi standard non polar	33892256
ROSAMICIN,3TMS,isomer #2	CCC1OC(=O)CC(O[Si](C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C=CO[Si](C)(C)C)CC(C)C(=O)C=CC2(C)OC2C1C	3812.9	Standard non polar	33892256
ROSAMICIN,3TMS,isomer #2	CCC1OC(=O)CC(O[Si](C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C=CO[Si](C)(C)C)CC(C)C(=O)C=CC2(C)OC2C1C	4661.2	Standard polar	33892256
ROSAMICIN,3TMS,isomer #3	CCC1OC(=O)CC(O[Si](C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C=CO[Si](C)(C)C)CC(C)=C(O[Si](C)(C)C)C=CC2(C)OC2C1C	4012.7	Semi standard non polar	33892256
ROSAMICIN,3TMS,isomer #3	CCC1OC(=O)CC(O[Si](C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C=CO[Si](C)(C)C)CC(C)=C(O[Si](C)(C)C)C=CC2(C)OC2C1C	3798.9	Standard non polar	33892256
ROSAMICIN,3TMS,isomer #3	CCC1OC(=O)CC(O[Si](C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C=CO[Si](C)(C)C)CC(C)=C(O[Si](C)(C)C)C=CC2(C)OC2C1C	4800.4	Standard polar	33892256
ROSAMICIN,3TMS,isomer #4	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C=CO[Si](C)(C)C)CC(C)=C(O[Si](C)(C)C)C=CC2(C)OC2C1C	3983.4	Semi standard non polar	33892256
ROSAMICIN,3TMS,isomer #4	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C=CO[Si](C)(C)C)CC(C)=C(O[Si](C)(C)C)C=CC2(C)OC2C1C	3795.2	Standard non polar	33892256
ROSAMICIN,3TMS,isomer #4	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C=CO[Si](C)(C)C)CC(C)=C(O[Si](C)(C)C)C=CC2(C)OC2C1C	4773.1	Standard polar	33892256
ROSAMICIN,4TMS,isomer #1	CCC1OC(=O)CC(O[Si](C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C=CO[Si](C)(C)C)CC(C)=C(O[Si](C)(C)C)C=CC2(C)OC2C1C	3863.8	Semi standard non polar	33892256
ROSAMICIN,4TMS,isomer #1	CCC1OC(=O)CC(O[Si](C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C=CO[Si](C)(C)C)CC(C)=C(O[Si](C)(C)C)C=CC2(C)OC2C1C	3800.0	Standard non polar	33892256
ROSAMICIN,4TMS,isomer #1	CCC1OC(=O)CC(O[Si](C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C=CO[Si](C)(C)C)CC(C)=C(O[Si](C)(C)C)C=CC2(C)OC2C1C	4602.7	Standard polar	33892256
ROSAMICIN,1TBDMS,isomer #1	CCC1OC(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C	4417.1	Semi standard non polar	33892256
ROSAMICIN,1TBDMS,isomer #1	CCC1OC(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C	3861.5	Standard non polar	33892256
ROSAMICIN,1TBDMS,isomer #1	CCC1OC(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C	4956.3	Standard polar	33892256
ROSAMICIN,1TBDMS,isomer #2	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C(C)(C)C)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C	4428.5	Semi standard non polar	33892256
ROSAMICIN,1TBDMS,isomer #2	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C(C)(C)C)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C	3860.6	Standard non polar	33892256
ROSAMICIN,1TBDMS,isomer #2	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C(C)(C)C)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C	4926.8	Standard polar	33892256
ROSAMICIN,1TBDMS,isomer #3	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)=C(O[Si](C)(C)C(C)(C)C)C=CC2(C)OC2C1C	4424.8	Semi standard non polar	33892256
ROSAMICIN,1TBDMS,isomer #3	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)=C(O[Si](C)(C)C(C)(C)C)C=CC2(C)OC2C1C	3835.0	Standard non polar	33892256
ROSAMICIN,1TBDMS,isomer #3	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)=C(O[Si](C)(C)C(C)(C)C)C=CC2(C)OC2C1C	5067.7	Standard polar	33892256
ROSAMICIN,1TBDMS,isomer #4	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C=CO[Si](C)(C)C(C)(C)C)CC(C)C(=O)C=CC2(C)OC2C1C	4416.1	Semi standard non polar	33892256
ROSAMICIN,1TBDMS,isomer #4	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C=CO[Si](C)(C)C(C)(C)C)CC(C)C(=O)C=CC2(C)OC2C1C	3950.0	Standard non polar	33892256
ROSAMICIN,1TBDMS,isomer #4	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C=CO[Si](C)(C)C(C)(C)C)CC(C)C(=O)C=CC2(C)OC2C1C	5128.1	Standard polar	33892256
ROSAMICIN,2TBDMS,isomer #1	CCC1OC(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C(C)(C)C)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C	4508.8	Semi standard non polar	33892256
ROSAMICIN,2TBDMS,isomer #1	CCC1OC(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C(C)(C)C)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C	4060.9	Standard non polar	33892256
ROSAMICIN,2TBDMS,isomer #1	CCC1OC(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C(C)(C)C)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C	4784.1	Standard polar	33892256
ROSAMICIN,2TBDMS,isomer #2	CCC1OC(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)=C(O[Si](C)(C)C(C)(C)C)C=CC2(C)OC2C1C	4535.4	Semi standard non polar	33892256
ROSAMICIN,2TBDMS,isomer #2	CCC1OC(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)=C(O[Si](C)(C)C(C)(C)C)C=CC2(C)OC2C1C	4030.6	Standard non polar	33892256
ROSAMICIN,2TBDMS,isomer #2	CCC1OC(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)=C(O[Si](C)(C)C(C)(C)C)C=CC2(C)OC2C1C	4927.5	Standard polar	33892256
ROSAMICIN,2TBDMS,isomer #3	CCC1OC(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C=CO[Si](C)(C)C(C)(C)C)CC(C)C(=O)C=CC2(C)OC2C1C	4501.0	Semi standard non polar	33892256
ROSAMICIN,2TBDMS,isomer #3	CCC1OC(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C=CO[Si](C)(C)C(C)(C)C)CC(C)C(=O)C=CC2(C)OC2C1C	4150.3	Standard non polar	33892256
ROSAMICIN,2TBDMS,isomer #3	CCC1OC(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C=CO[Si](C)(C)C(C)(C)C)CC(C)C(=O)C=CC2(C)OC2C1C	5008.8	Standard polar	33892256
ROSAMICIN,2TBDMS,isomer #4	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C(C)(C)C)C(CC=O)CC(C)=C(O[Si](C)(C)C(C)(C)C)C=CC2(C)OC2C1C	4525.6	Semi standard non polar	33892256
ROSAMICIN,2TBDMS,isomer #4	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C(C)(C)C)C(CC=O)CC(C)=C(O[Si](C)(C)C(C)(C)C)C=CC2(C)OC2C1C	4033.2	Standard non polar	33892256
ROSAMICIN,2TBDMS,isomer #4	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C(C)(C)C)C(CC=O)CC(C)=C(O[Si](C)(C)C(C)(C)C)C=CC2(C)OC2C1C	4908.1	Standard polar	33892256
ROSAMICIN,2TBDMS,isomer #5	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C(C)(C)C)C(C=CO[Si](C)(C)C(C)(C)C)CC(C)C(=O)C=CC2(C)OC2C1C	4494.9	Semi standard non polar	33892256
ROSAMICIN,2TBDMS,isomer #5	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C(C)(C)C)C(C=CO[Si](C)(C)C(C)(C)C)CC(C)C(=O)C=CC2(C)OC2C1C	4142.1	Standard non polar	33892256
ROSAMICIN,2TBDMS,isomer #5	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C(C)(C)C)C(C=CO[Si](C)(C)C(C)(C)C)CC(C)C(=O)C=CC2(C)OC2C1C	4979.8	Standard polar	33892256
ROSAMICIN,2TBDMS,isomer #6	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C=CO[Si](C)(C)C(C)(C)C)CC(C)=C(O[Si](C)(C)C(C)(C)C)C=CC2(C)OC2C1C	4537.7	Semi standard non polar	33892256
ROSAMICIN,2TBDMS,isomer #6	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C=CO[Si](C)(C)C(C)(C)C)CC(C)=C(O[Si](C)(C)C(C)(C)C)C=CC2(C)OC2C1C	4103.2	Standard non polar	33892256
ROSAMICIN,2TBDMS,isomer #6	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C=CO[Si](C)(C)C(C)(C)C)CC(C)=C(O[Si](C)(C)C(C)(C)C)C=CC2(C)OC2C1C	5120.4	Standard polar	33892256

Spectra

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

4917

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5096

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 Rosamicin (HMDB0257306)

MOL for HMDB0257306 (Rosamicin)

3D MOL for HMDB0257306 (Rosamicin)

3D SDF for HMDB0257306 (Rosamicin)

3D-SDF for HMDB0257306 (Rosamicin)

PDB for HMDB0257306 (Rosamicin)

3D PDB for HMDB0257306 (Rosamicin)

SMILES for HMDB0257306 (Rosamicin)

INCHI for HMDB0257306 (Rosamicin)

Structure for HMDB0257306 (Rosamicin)

3D Structure for HMDB0257306 (Rosamicin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized