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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:12:29 UTC

Update Date

2021-09-26 23:13:35 UTC

HMDB ID

HMDB0257301

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Rondomycin

Description

4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboximidic acid belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups. Based on a literature review very few articles have been published on 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Rondomycin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Rondomycin 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


  Mrv1533004241523042D          

 32 35  0  0  0  0            999 V2000
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    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
  2  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 22 29  1  0  0  0  0
 21 30  1  0  0  0  0
 17 31  1  0  0  0  0
  6 32  1  0  0  0  0
M  END

HMDB0257301
     RDKit          3D
Rondomycin
 54 57  0  0  0  0  0  0  0  0999 V2000
    2.0982   -2.5001   -1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -1.4769   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.8212   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -1.3076   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583   -0.6113   -1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018    0.5013   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.9747    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496    2.0793    0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789    0.2970    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    0.7551    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    1.9089    1.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    0.1652    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    0.7113    1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377    1.3831    2.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727    0.4260    1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -0.5211    2.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826    1.5878    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    2.6832    2.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0573    1.5560    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809    2.6901    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    3.8327    1.6855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1030    2.6526    0.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816    0.3771    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078    0.3485   -0.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   -0.7288   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8001   -1.6156   -1.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031   -2.2165   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854   -0.9202   -2.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293   -0.1389   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -1.1526   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -2.4080   -0.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206   -1.0549    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220   -2.8729   -2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142   -2.9546   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552   -2.1765   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918   -0.9729   -2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9416    1.0535   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8722    2.6503    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    1.8612    2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -0.0930    2.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536    3.5509    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    4.7254    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765    3.8061    2.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -1.3749    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4144   -2.0756    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0038   -3.3345   -1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673   -1.9003   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -1.4256   -3.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213   -0.9998   -2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351    0.1457   -2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    0.7097   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325   -1.0880   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990   -2.8086    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198   -1.8814    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 19 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32  2  1  0
  9  3  1  0
 32 12  1  0
 29 15  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
 11 39  1  0
 16 40  1  0
 18 41  1  0
 21 42  1  0
 21 43  1  0
 25 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
M  END


  Mrv1533004241523042D          

 32 35  0  0  0  0            999 V2000
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    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
  2  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 22 29  1  0  0  0  0
 21 30  1  0  0  0  0
 17 31  1  0  0  0  0
  6 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257301

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1C2C(O)C3C(=C)C4=C(C(O)=CC=C4)C(O)=C3C(=O)C2(O)C(O)=C(C(N)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,30,32H,1H2,2-3H3,(H2,23,31)

> <INCHI_KEY>
XIYOPDCBBDCGOE-UHFFFAOYSA-N

> <FORMULA>
C22H22N2O8

> <MOLECULAR_WEIGHT>
442.424

> <EXACT_MASS>
442.137615676

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.27891114124948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-3.872826566834174

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.513776807884471

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.533362063669669

> <JCHEM_PKA_STRONGEST_BASIC>
6.177992916936862

> <JCHEM_POLAR_SURFACE_AREA>
181.61999999999998

> <JCHEM_REFRACTIVITY>
113.50099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257301
     RDKit          3D
Rondomycin
 54 57  0  0  0  0  0  0  0  0999 V2000
    2.0982   -2.5001   -1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -1.4769   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.8212   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -1.3076   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583   -0.6113   -1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018    0.5013   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.9747    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496    2.0793    0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789    0.2970    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    0.7551    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    1.9089    1.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    0.1652    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    0.7113    1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377    1.3831    2.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727    0.4260    1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -0.5211    2.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826    1.5878    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    2.6832    2.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0573    1.5560    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809    2.6901    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    3.8327    1.6855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1030    2.6526    0.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816    0.3771    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078    0.3485   -0.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   -0.7288   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8001   -1.6156   -1.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031   -2.2165   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854   -0.9202   -2.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293   -0.1389   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -1.1526   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -2.4080   -0.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206   -1.0549    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220   -2.8729   -2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142   -2.9546   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552   -2.1765   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918   -0.9729   -2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9416    1.0535   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8722    2.6503    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    1.8612    2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -0.0930    2.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536    3.5509    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    4.7254    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765    3.8061    2.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -1.3749    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4144   -2.0756    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0038   -3.3345   -1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673   -1.9003   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -1.4256   -3.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213   -0.9998   -2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351    0.1457   -2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    0.7097   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325   -1.0880   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990   -2.8086    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198   -1.8814    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 19 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32  2  1  0
  9  3  1  0
 32 12  1  0
 29 15  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
 11 39  1  0
 16 40  1  0
 18 41  1  0
 21 42  1  0
 21 43  1  0
 25 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.667  -9.240   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      -5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   24                                                  
CONECT    5    4    6   21                                                  
CONECT    6    5    7   32                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   12                                                            
CONECT   17   11   18   31                                                  
CONECT   18   17    7   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    5   22   30                                             
CONECT   22   21   23   29                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23    4   25                                                  
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   22                                                            
CONECT   30   21                                                            
CONECT   31   17                                                            
CONECT   32    6                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0257301
HETATM    1  C1  UNL     1       2.098  -2.500  -1.600  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.306  -1.477  -0.743  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.599  -0.821  -0.741  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.650  -1.308  -1.519  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.858  -0.611  -1.454  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.002   0.501  -0.659  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.969   0.975   0.104  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.050   2.079   0.918  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.779   0.297   0.046  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.652   0.755   0.842  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.792   1.909   1.658  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.480   0.165   0.865  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.387   0.711   1.701  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.638   1.383   2.705  1.00  0.00           O  
HETATM   15  C12 UNL     1      -0.973   0.426   1.294  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.473  -0.521   2.227  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.883   1.588   1.418  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.497   2.683   2.140  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.057   1.556   0.831  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.981   2.690   0.935  1.00  0.00           C  
HETATM   21  N1  UNL     1      -3.584   3.833   1.686  1.00  0.00           N  
HETATM   22  O6  UNL     1      -5.103   2.653   0.370  1.00  0.00           O  
HETATM   23  C16 UNL     1      -3.482   0.377   0.049  1.00  0.00           C  
HETATM   24  O7  UNL     1      -4.608   0.349  -0.480  1.00  0.00           O  
HETATM   25  C17 UNL     1      -2.538  -0.729  -0.072  1.00  0.00           C  
HETATM   26  N2  UNL     1      -2.800  -1.616  -1.172  1.00  0.00           N  
HETATM   27  C18 UNL     1      -4.103  -2.217  -0.925  1.00  0.00           C  
HETATM   28  C19 UNL     1      -2.885  -0.920  -2.439  1.00  0.00           C  
HETATM   29  C20 UNL     1      -1.129  -0.139  -0.089  1.00  0.00           C  
HETATM   30  C21 UNL     1      -0.128  -1.153  -0.495  1.00  0.00           C  
HETATM   31  O8  UNL     1      -0.689  -2.408  -0.265  1.00  0.00           O  
HETATM   32  C22 UNL     1       1.221  -1.055   0.147  1.00  0.00           C  
HETATM   33  H1  UNL     1       2.822  -2.873  -2.290  1.00  0.00           H  
HETATM   34  H2  UNL     1       1.114  -2.955  -1.559  1.00  0.00           H  
HETATM   35  H3  UNL     1       4.555  -2.176  -2.143  1.00  0.00           H  
HETATM   36  H4  UNL     1       6.692  -0.973  -2.053  1.00  0.00           H  
HETATM   37  H5  UNL     1       6.942   1.054  -0.600  1.00  0.00           H  
HETATM   38  H6  UNL     1       5.872   2.650   1.036  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.272   1.861   2.538  1.00  0.00           H  
HETATM   40  H8  UNL     1      -1.921  -0.093   2.976  1.00  0.00           H  
HETATM   41  H9  UNL     1      -1.154   3.551   1.704  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.291   4.725   1.236  1.00  0.00           H  
HETATM   43  H11 UNL     1      -3.576   3.806   2.731  1.00  0.00           H  
HETATM   44  H12 UNL     1      -2.558  -1.375   0.855  1.00  0.00           H  
HETATM   45  H13 UNL     1      -4.414  -2.076   0.128  1.00  0.00           H  
HETATM   46  H14 UNL     1      -4.004  -3.334  -1.047  1.00  0.00           H  
HETATM   47  H15 UNL     1      -4.867  -1.900  -1.647  1.00  0.00           H  
HETATM   48  H16 UNL     1      -3.677  -1.426  -3.056  1.00  0.00           H  
HETATM   49  H17 UNL     1      -1.921  -1.000  -2.962  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.135   0.146  -2.282  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.170   0.710  -0.800  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.033  -1.088  -1.587  1.00  0.00           H  
HETATM   53  H21 UNL     1      -0.399  -2.809   0.587  1.00  0.00           H  
HETATM   54  H22 UNL     1       1.220  -1.881   0.954  1.00  0.00           H  
CONECT    1    2    2   33   34
CONECT    2    3   32
CONECT    3    4    4    9
CONECT    4    5   35
CONECT    5    6    6   36
CONECT    6    7   37
CONECT    7    8    9    9
CONECT    8   38
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   39
CONECT   12   13   32
CONECT   13   14   14   15
CONECT   15   16   17   29
CONECT   16   40
CONECT   17   18   19   19
CONECT   18   41
CONECT   19   20   23
CONECT   20   21   22   22
CONECT   21   42   43
CONECT   23   24   24   25
CONECT   25   26   29   44
CONECT   26   27   28
CONECT   27   45   46   47
CONECT   28   48   49   50
CONECT   29   30   51
CONECT   30   31   32   52
CONECT   31   53
CONECT   32   54
END

HMDB0257301
     RDKit          3D
Rondomycin
 54 57  0  0  0  0  0  0  0  0999 V2000
    2.0982   -2.5001   -1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -1.4769   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.8212   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -1.3076   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583   -0.6113   -1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018    0.5013   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.9747    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496    2.0793    0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789    0.2970    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    0.7551    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    1.9089    1.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    0.1652    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    0.7113    1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377    1.3831    2.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727    0.4260    1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -0.5211    2.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826    1.5878    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    2.6832    2.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0573    1.5560    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809    2.6901    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    3.8327    1.6855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1030    2.6526    0.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816    0.3771    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078    0.3485   -0.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   -0.7288   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8001   -1.6156   -1.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031   -2.2165   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854   -0.9202   -2.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293   -0.1389   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -1.1526   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -2.4080   -0.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206   -1.0549    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220   -2.8729   -2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142   -2.9546   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552   -2.1765   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918   -0.9729   -2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9416    1.0535   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8722    2.6503    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    1.8612    2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -0.0930    2.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536    3.5509    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    4.7254    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765    3.8061    2.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -1.3749    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4144   -2.0756    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0038   -3.3345   -1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673   -1.9003   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -1.4256   -3.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213   -0.9998   -2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351    0.1457   -2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    0.7097   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325   -1.0880   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990   -2.8086    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198   -1.8814    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 19 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32  2  1  0
  9  3  1  0
 32 12  1  0
 29 15  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
 11 39  1  0
 16 40  1  0
 18 41  1  0
 21 42  1  0
 21 43  1  0
 25 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-(Dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboximidate	Generator

Chemical Formula

C₂₂H₂₂N₂O₈

Average Molecular Weight

442.424

Monoisotopic Molecular Weight

442.137615676

IUPAC Name

4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide

Traditional Name

4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

CAS Registry Number

Not Available

SMILES

CN(C)C1C2C(O)C3C(=C)C4=C(C(O)=CC=C4)C(O)=C3C(=O)C2(O)C(O)=C(C(N)=O)C1=O

InChI Identifier

InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,30,32H,1H2,2-3H3,(H2,23,31)

InChI Key

XIYOPDCBBDCGOE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tetracyclines

Sub Class

Not Available

Direct Parent

Tetracyclines

Alternative Parents

Substituents

Tetracycline
Anthracene carboxylic acid or derivatives
1-naphthol
Naphthalene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Benzenoid
Cyclic alcohol
Tertiary alcohol
Vinylogous acid
Tertiary aliphatic amine
Amino acid or derivatives
Tertiary amine
Cyclic ketone
Secondary alcohol
Primary carboxylic acid amide
Carboxamide group
Ketone
Polyol
Carboxylic acid derivative
Enol
Organic oxide
Organic oxygen compound
Organopnictogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	-0.43	ALOGPS
logP	-3.9	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.53	ChemAxon
pKa (Strongest Basic)	6.18	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	181.62 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	113.5 m³·mol⁻¹	ChemAxon
Polarizability	43.28 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]+	197.053	30932474
DeepCCS	[M-H]-	194.658	30932474
DeepCCS	[M-2H]-	227.541	30932474
DeepCCS	[M+Na]+	202.966	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rondomycin	CN(C)C1C2C(O)C3C(=C)C4=C(C(O)=CC=C4)C(O)=C3C(=O)C2(O)C(O)=C(C(N)=O)C1=O	4568.1	Standard polar	33892256
Rondomycin	CN(C)C1C2C(O)C3C(=C)C4=C(C(O)=CC=C4)C(O)=C3C(=O)C2(O)C(O)=C(C(N)=O)C1=O	3255.8	Standard non polar	33892256
Rondomycin	CN(C)C1C2C(O)C3C(=C)C4=C(C(O)=CC=C4)C(O)=C3C(=O)C2(O)C(O)=C(C(N)=O)C1=O	3796.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rondomycin,2TMS,isomer #16	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12	3544.6	Semi standard non polar	33892256
Rondomycin,2TMS,isomer #16	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12	3462.5	Standard non polar	33892256
Rondomycin,2TMS,isomer #16	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12	5067.1	Standard polar	33892256
Rondomycin,3TMS,isomer #10	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	3518.6	Semi standard non polar	33892256
Rondomycin,3TMS,isomer #10	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	3526.0	Standard non polar	33892256
Rondomycin,3TMS,isomer #10	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	4780.3	Standard polar	33892256
Rondomycin,3TMS,isomer #21	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12	3540.7	Semi standard non polar	33892256
Rondomycin,3TMS,isomer #21	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12	3550.0	Standard non polar	33892256
Rondomycin,3TMS,isomer #21	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12	4767.1	Standard polar	33892256
Rondomycin,3TMS,isomer #35	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	3526.5	Semi standard non polar	33892256
Rondomycin,3TMS,isomer #35	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	3541.8	Standard non polar	33892256
Rondomycin,3TMS,isomer #35	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	4923.2	Standard polar	33892256
Rondomycin,3TMS,isomer #36	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)C(N(C)C)C3C(O)C12	3501.8	Semi standard non polar	33892256
Rondomycin,3TMS,isomer #36	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)C(N(C)C)C3C(O)C12	3719.8	Standard non polar	33892256
Rondomycin,3TMS,isomer #36	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)C(N(C)C)C3C(O)C12	4614.9	Standard polar	33892256
Rondomycin,4TMS,isomer #19	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3516.4	Semi standard non polar	33892256
Rondomycin,4TMS,isomer #19	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3568.5	Standard non polar	33892256
Rondomycin,4TMS,isomer #19	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	4717.2	Standard polar	33892256
Rondomycin,4TMS,isomer #20	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	3483.4	Semi standard non polar	33892256
Rondomycin,4TMS,isomer #20	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	3738.1	Standard non polar	33892256
Rondomycin,4TMS,isomer #20	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	4312.0	Standard polar	33892256
Rondomycin,4TMS,isomer #33	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	3531.7	Semi standard non polar	33892256
Rondomycin,4TMS,isomer #33	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	3594.5	Standard non polar	33892256
Rondomycin,4TMS,isomer #33	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	4678.8	Standard polar	33892256
Rondomycin,4TMS,isomer #34	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)C(N(C)C)C3C(O)C12	3517.3	Semi standard non polar	33892256
Rondomycin,4TMS,isomer #34	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)C(N(C)C)C3C(O)C12	3757.4	Standard non polar	33892256
Rondomycin,4TMS,isomer #34	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)C(N(C)C)C3C(O)C12	4357.1	Standard polar	33892256
Rondomycin,4TMS,isomer #45	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(N(C)C)C3C(O)C12	3515.8	Semi standard non polar	33892256
Rondomycin,4TMS,isomer #45	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(N(C)C)C3C(O)C12	3669.7	Standard non polar	33892256
Rondomycin,4TMS,isomer #45	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(N(C)C)C3C(O)C12	4489.4	Standard polar	33892256
Rondomycin,4TMS,isomer #47	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	3479.6	Semi standard non polar	33892256
Rondomycin,4TMS,isomer #47	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	3720.7	Standard non polar	33892256
Rondomycin,4TMS,isomer #47	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	4509.8	Standard polar	33892256
Rondomycin,4TMS,isomer #5	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	3528.5	Semi standard non polar	33892256
Rondomycin,4TMS,isomer #5	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	3586.2	Standard non polar	33892256
Rondomycin,4TMS,isomer #5	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	4539.9	Standard polar	33892256
Rondomycin,4TMS,isomer #50	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	3533.4	Semi standard non polar	33892256
Rondomycin,4TMS,isomer #50	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	3614.9	Standard non polar	33892256
Rondomycin,4TMS,isomer #50	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	4624.4	Standard polar	33892256
Rondomycin,5TMS,isomer #20	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	3483.7	Semi standard non polar	33892256
Rondomycin,5TMS,isomer #20	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	3657.5	Standard non polar	33892256
Rondomycin,5TMS,isomer #20	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	4228.9	Standard polar	33892256
Rondomycin,5TMS,isomer #22	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3489.0	Semi standard non polar	33892256
Rondomycin,5TMS,isomer #22	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3721.3	Standard non polar	33892256
Rondomycin,5TMS,isomer #22	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	4304.1	Standard polar	33892256
Rondomycin,5TMS,isomer #25	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3532.7	Semi standard non polar	33892256
Rondomycin,5TMS,isomer #25	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3610.9	Standard non polar	33892256
Rondomycin,5TMS,isomer #25	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	4420.3	Standard polar	33892256
Rondomycin,5TMS,isomer #31	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(N(C)C)C3C(O)C12	3552.6	Semi standard non polar	33892256
Rondomycin,5TMS,isomer #31	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(N(C)C)C3C(O)C12	3658.3	Standard non polar	33892256
Rondomycin,5TMS,isomer #31	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(N(C)C)C3C(O)C12	4273.1	Standard polar	33892256
Rondomycin,5TMS,isomer #33	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	3525.1	Semi standard non polar	33892256
Rondomycin,5TMS,isomer #33	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	3748.9	Standard non polar	33892256
Rondomycin,5TMS,isomer #33	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	4306.7	Standard polar	33892256
Rondomycin,5TMS,isomer #36	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	3563.6	Semi standard non polar	33892256
Rondomycin,5TMS,isomer #36	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	3607.0	Standard non polar	33892256
Rondomycin,5TMS,isomer #36	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	4426.5	Standard polar	33892256
Rondomycin,5TMS,isomer #40	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	3515.0	Semi standard non polar	33892256
Rondomycin,5TMS,isomer #40	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	3652.2	Standard non polar	33892256
Rondomycin,5TMS,isomer #40	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	4388.7	Standard polar	33892256
Rondomycin,5TMS,isomer #8	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3535.7	Semi standard non polar	33892256
Rondomycin,5TMS,isomer #8	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3582.2	Standard non polar	33892256
Rondomycin,5TMS,isomer #8	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	4532.3	Standard polar	33892256
Rondomycin,5TMS,isomer #9	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	3518.9	Semi standard non polar	33892256
Rondomycin,5TMS,isomer #9	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	3760.6	Standard non polar	33892256
Rondomycin,5TMS,isomer #9	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	4092.3	Standard polar	33892256
Rondomycin,6TMS,isomer #1	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3556.7	Semi standard non polar	33892256
Rondomycin,6TMS,isomer #1	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3604.1	Standard non polar	33892256
Rondomycin,6TMS,isomer #1	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	4362.6	Standard polar	33892256
Rondomycin,6TMS,isomer #10	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3599.7	Semi standard non polar	33892256
Rondomycin,6TMS,isomer #10	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3617.6	Standard non polar	33892256
Rondomycin,6TMS,isomer #10	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	4215.7	Standard polar	33892256
Rondomycin,6TMS,isomer #11	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3575.4	Semi standard non polar	33892256
Rondomycin,6TMS,isomer #11	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3577.2	Standard non polar	33892256
Rondomycin,6TMS,isomer #11	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	4217.6	Standard polar	33892256
Rondomycin,6TMS,isomer #12	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3500.9	Semi standard non polar	33892256
Rondomycin,6TMS,isomer #12	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3734.4	Standard non polar	33892256
Rondomycin,6TMS,isomer #12	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	4056.0	Standard polar	33892256
Rondomycin,6TMS,isomer #13	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	3501.2	Semi standard non polar	33892256
Rondomycin,6TMS,isomer #13	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	3706.0	Standard non polar	33892256
Rondomycin,6TMS,isomer #13	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	3927.0	Standard polar	33892256
Rondomycin,6TMS,isomer #14	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3545.1	Semi standard non polar	33892256
Rondomycin,6TMS,isomer #14	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3664.7	Standard non polar	33892256
Rondomycin,6TMS,isomer #14	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	4176.0	Standard polar	33892256
Rondomycin,6TMS,isomer #15	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3534.7	Semi standard non polar	33892256
Rondomycin,6TMS,isomer #15	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3625.7	Standard non polar	33892256
Rondomycin,6TMS,isomer #15	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	4176.7	Standard polar	33892256
Rondomycin,6TMS,isomer #16	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3554.9	Semi standard non polar	33892256
Rondomycin,6TMS,isomer #16	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3674.2	Standard non polar	33892256
Rondomycin,6TMS,isomer #16	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	4182.1	Standard polar	33892256
Rondomycin,6TMS,isomer #17	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	3553.7	Semi standard non polar	33892256
Rondomycin,6TMS,isomer #17	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	3765.7	Standard non polar	33892256
Rondomycin,6TMS,isomer #17	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	4064.8	Standard polar	33892256
Rondomycin,6TMS,isomer #18	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(N(C)C)C3C(O)C12	3562.6	Semi standard non polar	33892256
Rondomycin,6TMS,isomer #18	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(N(C)C)C3C(O)C12	3702.8	Standard non polar	33892256
Rondomycin,6TMS,isomer #18	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(N(C)C)C3C(O)C12	3973.6	Standard polar	33892256
Rondomycin,6TMS,isomer #19	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	3592.5	Semi standard non polar	33892256
Rondomycin,6TMS,isomer #19	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	3660.1	Standard non polar	33892256
Rondomycin,6TMS,isomer #19	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	4167.3	Standard polar	33892256
Rondomycin,6TMS,isomer #2	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	3532.0	Semi standard non polar	33892256
Rondomycin,6TMS,isomer #2	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	3786.9	Standard non polar	33892256
Rondomycin,6TMS,isomer #2	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	3862.1	Standard polar	33892256
Rondomycin,6TMS,isomer #20	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	3574.1	Semi standard non polar	33892256
Rondomycin,6TMS,isomer #20	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	3627.4	Standard non polar	33892256
Rondomycin,6TMS,isomer #20	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	4186.6	Standard polar	33892256
Rondomycin,6TMS,isomer #21	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	3580.9	Semi standard non polar	33892256
Rondomycin,6TMS,isomer #21	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	3662.8	Standard non polar	33892256
Rondomycin,6TMS,isomer #21	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	4190.0	Standard polar	33892256
Rondomycin,6TMS,isomer #22	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	3539.3	Semi standard non polar	33892256
Rondomycin,6TMS,isomer #22	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	3708.5	Standard non polar	33892256
Rondomycin,6TMS,isomer #22	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O)C12	4147.8	Standard polar	33892256
Rondomycin,6TMS,isomer #3	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3556.5	Semi standard non polar	33892256
Rondomycin,6TMS,isomer #3	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3723.4	Standard non polar	33892256
Rondomycin,6TMS,isomer #3	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	4091.9	Standard polar	33892256
Rondomycin,6TMS,isomer #4	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	3552.2	Semi standard non polar	33892256
Rondomycin,6TMS,isomer #4	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	3660.2	Standard non polar	33892256
Rondomycin,6TMS,isomer #4	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O[Si](C)(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	3964.5	Standard polar	33892256
Rondomycin,6TMS,isomer #5	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3544.1	Semi standard non polar	33892256
Rondomycin,6TMS,isomer #5	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3685.5	Standard non polar	33892256
Rondomycin,6TMS,isomer #5	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	4094.0	Standard polar	33892256
Rondomycin,6TMS,isomer #6	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	3537.9	Semi standard non polar	33892256
Rondomycin,6TMS,isomer #6	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	3623.9	Standard non polar	33892256
Rondomycin,6TMS,isomer #6	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	4020.7	Standard polar	33892256
Rondomycin,6TMS,isomer #7	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3568.3	Semi standard non polar	33892256
Rondomycin,6TMS,isomer #7	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3584.4	Standard non polar	33892256
Rondomycin,6TMS,isomer #7	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C2C(=O)C3(O)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	4200.5	Standard polar	33892256
Rondomycin,6TMS,isomer #8	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3553.9	Semi standard non polar	33892256
Rondomycin,6TMS,isomer #8	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	3723.3	Standard non polar	33892256
Rondomycin,6TMS,isomer #8	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C)C12	4099.8	Standard polar	33892256
Rondomycin,6TMS,isomer #9	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	3533.7	Semi standard non polar	33892256
Rondomycin,6TMS,isomer #9	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	3656.4	Standard non polar	33892256
Rondomycin,6TMS,isomer #9	C=C1C2=CC=CC(O[Si](C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C)C12	3967.6	Standard polar	33892256
Rondomycin,2TBDMS,isomer #16	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12	4009.7	Semi standard non polar	33892256
Rondomycin,2TBDMS,isomer #16	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12	3851.2	Standard non polar	33892256
Rondomycin,2TBDMS,isomer #16	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12	5076.2	Standard polar	33892256
Rondomycin,3TBDMS,isomer #10	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)C(N(C)C)C3C(O[Si](C)(C)C(C)(C)C)C12	4125.5	Semi standard non polar	33892256
Rondomycin,3TBDMS,isomer #10	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)C(N(C)C)C3C(O[Si](C)(C)C(C)(C)C)C12	4092.1	Standard non polar	33892256
Rondomycin,3TBDMS,isomer #10	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)C(N(C)C)C3C(O[Si](C)(C)C(C)(C)C)C12	4847.4	Standard polar	33892256
Rondomycin,3TBDMS,isomer #21	C=C1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12	4153.5	Semi standard non polar	33892256
Rondomycin,3TBDMS,isomer #21	C=C1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12	4118.3	Standard non polar	33892256
Rondomycin,3TBDMS,isomer #21	C=C1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12	4863.3	Standard polar	33892256
Rondomycin,3TBDMS,isomer #35	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=C(N(C)C)C3C(O)C12	4137.8	Semi standard non polar	33892256
Rondomycin,3TBDMS,isomer #35	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=C(N(C)C)C3C(O)C12	4103.6	Standard non polar	33892256
Rondomycin,3TBDMS,isomer #35	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=C(N(C)C)C3C(O)C12	4981.4	Standard polar	33892256
Rondomycin,3TBDMS,isomer #36	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)C(N(C)C)C3C(O)C12	4099.2	Semi standard non polar	33892256
Rondomycin,3TBDMS,isomer #36	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)C(N(C)C)C3C(O)C12	4263.7	Standard non polar	33892256
Rondomycin,3TBDMS,isomer #36	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)C(N(C)C)C3C(O)C12	4714.2	Standard polar	33892256
Rondomycin,4TBDMS,isomer #19	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C(C)(C)C)C12	4261.6	Semi standard non polar	33892256
Rondomycin,4TBDMS,isomer #19	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C(C)(C)C)C12	4283.2	Standard non polar	33892256
Rondomycin,4TBDMS,isomer #19	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=C(N(C)C)C3C(O[Si](C)(C)C(C)(C)C)C12	4890.3	Standard polar	33892256
Rondomycin,4TBDMS,isomer #20	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C(C)(C)C)C12	4170.4	Semi standard non polar	33892256
Rondomycin,4TBDMS,isomer #20	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C(C)(C)C)C12	4444.1	Standard non polar	33892256
Rondomycin,4TBDMS,isomer #20	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)C(N(C)C)C3C(O[Si](C)(C)C(C)(C)C)C12	4531.6	Standard polar	33892256
Rondomycin,4TBDMS,isomer #33	C=C1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=C(N(C)C)C3C(O)C12	4288.2	Semi standard non polar	33892256
Rondomycin,4TBDMS,isomer #33	C=C1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=C(N(C)C)C3C(O)C12	4301.3	Standard non polar	33892256
Rondomycin,4TBDMS,isomer #33	C=C1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=C(N(C)C)C3C(O)C12	4882.7	Standard polar	33892256
Rondomycin,4TBDMS,isomer #34	C=C1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)C(N(C)C)C3C(O)C12	4232.3	Semi standard non polar	33892256
Rondomycin,4TBDMS,isomer #34	C=C1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)C(N(C)C)C3C(O)C12	4459.4	Standard non polar	33892256
Rondomycin,4TBDMS,isomer #34	C=C1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)C(N(C)C)C3C(O)C12	4571.5	Standard polar	33892256
Rondomycin,4TBDMS,isomer #45	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C(N(C)C)C3C(O)C12	4215.8	Semi standard non polar	33892256
Rondomycin,4TBDMS,isomer #45	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C(N(C)C)C3C(O)C12	4459.9	Standard non polar	33892256
Rondomycin,4TBDMS,isomer #45	C=C1C2=CC=CC(O)=C2C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3(O)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C(N(C)C)C3C(O)C12	4658.7	Standard polar	33892256
Rondomycin,4TBDMS,isomer #47	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(N(C)C)C3C(O)C12	4175.9	Semi standard non polar	33892256
Rondomycin,4TBDMS,isomer #47	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(N(C)C)C3C(O)C12	4439.5	Standard non polar	33892256
Rondomycin,4TBDMS,isomer #47	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(N(C)C)C3C(O)C12	4713.7	Standard polar	33892256
Rondomycin,4TBDMS,isomer #5	C=C1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)C(N(C)C)C3C(O[Si](C)(C)C(C)(C)C)C12	4276.0	Semi standard non polar	33892256
Rondomycin,4TBDMS,isomer #5	C=C1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)C(N(C)C)C3C(O[Si](C)(C)C(C)(C)C)C12	4294.6	Standard non polar	33892256
Rondomycin,4TBDMS,isomer #5	C=C1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)C(N(C)C)C3C(O[Si](C)(C)C(C)(C)C)C12	4748.1	Standard polar	33892256
Rondomycin,4TBDMS,isomer #50	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(N(C)C)C3C(O)C12	4225.5	Semi standard non polar	33892256
Rondomycin,4TBDMS,isomer #50	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(N(C)C)C3C(O)C12	4439.7	Standard non polar	33892256
Rondomycin,4TBDMS,isomer #50	C=C1C2=CC=CC(O)=C2C(O)=C2C(=O)C3(O)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(N(C)C)C3C(O)C12	4793.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Rondomycin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6y-7393400000-795e7a13d9bf02a79678	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rondomycin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rondomycin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rondomycin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rondomycin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rondomycin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rondomycin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rondomycin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rondomycin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rondomycin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rondomycin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rondomycin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rondomycin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rondomycin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rondomycin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rondomycin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rondomycin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rondomycin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rondomycin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rondomycin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rondomycin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rondomycin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rondomycin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rondomycin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rondomycin GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

54676011

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 Rondomycin (HMDB0257301)

MOL for HMDB0257301 (Rondomycin)

3D MOL for HMDB0257301 (Rondomycin)

3D SDF for HMDB0257301 (Rondomycin)

3D-SDF for HMDB0257301 (Rondomycin)

PDB for HMDB0257301 (Rondomycin)

3D PDB for HMDB0257301 (Rondomycin)

SMILES for HMDB0257301 (Rondomycin)

INCHI for HMDB0257301 (Rondomycin)

Structure for HMDB0257301 (Rondomycin)

3D Structure for HMDB0257301 (Rondomycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra