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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:30:56 UTC

Update Date

2021-09-26 23:04:09 UTC

HMDB ID

HMDB0251874

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Epothilone B

Description

AC1NAQO0 belongs to the class of organic compounds known as epothilones and analogues. These are macrolides consisting of a 16-member lactone ring conjugated at the carbon 16 with a 1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl group. Some epothilone analogues containing a lactam ring instead of the lactone ring. AC1NAQO0 is a moderately basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Epothilone b is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Epothilone B 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


  Mrv1533004171520142D          

 35 37  0  0  0  0            999 V2000
    3.3048   -1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -0.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573    0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721    0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902    1.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2849    2.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7177    1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5332    5.1894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    2.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 29 34  1  0  0  0  0
 27 35  1  0  0  0  0
M  END

HMDB0251874
     RDKit          3D
Epothilone B
 76 78  0  0  0  0  0  0  0  0999 V2000
    2.6369   -0.2709   -2.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373   -0.2788   -1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553   -0.6598   -1.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -0.7303   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5932   -1.8465   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5917   -1.4442    0.9352 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328    0.0848    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3263    1.0590    2.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9827    0.2069    0.3929 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    0.1166   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    1.5336   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180    1.7337    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    2.8370    1.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    2.9384    0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602    3.8597   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    2.7848    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    3.1788    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0583    1.0685    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2511    0.3226    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9909   -0.2973    1.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875   -0.5433   -1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0591    4.0731   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14 12  1  0
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  8 42  1  0
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 30 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
M  END


  Mrv1533004171520142D          

 35 37  0  0  0  0            999 V2000
    3.3048   -1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -0.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5573    0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2721    0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902    1.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4556    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 29 34  1  0  0  0  0
 27 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251874

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCCC2(C)OC2CC(OC(=O)CC(O)C(C)(C)C(=O)C(C)C1O)C(C)=CC1=CSC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3

> <INCHI_KEY>
QXRSDHAAWVKZLJ-UHFFFAOYSA-N

> <FORMULA>
C27H41NO6S

> <MOLECULAR_WEIGHT>
507.69

> <EXACT_MASS>
507.265459218

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.63810105305505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.122733758333332

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.72757532737953

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.08692885577237

> <JCHEM_PKA_STRONGEST_BASIC>
2.7263326959835283

> <JCHEM_POLAR_SURFACE_AREA>
109.25

> <JCHEM_REFRACTIVITY>
134.76

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251874
     RDKit          3D
Epothilone B
 76 78  0  0  0  0  0  0  0  0999 V2000
    2.6369   -0.2709   -2.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373   -0.2788   -1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553   -0.6598   -1.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -0.7303   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5932   -1.8465   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5917   -1.4442    0.9352 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328    0.0848    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3263    1.0590    2.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9827    0.2069    0.3929 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    0.1166   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    1.5336   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180    1.7337    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    2.8370    1.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    2.9384    0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602    3.8597   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    2.7848    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    3.1788    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    2.0232   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583    1.0685    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292    1.7599    1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2511    0.3226    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9909   -0.2973    1.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875   -0.5433   -1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2628   -1.3286   -1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925   -1.3713   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337   -1.1164   -1.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -2.4852   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024   -2.5521    1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370   -3.7566   -0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -2.6886   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -2.9556    1.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212   -1.6025   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960   -1.7946    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425   -3.0012    0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539   -0.7681    0.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495   -1.2811   -3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886    0.4200   -3.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    0.1157   -2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711   -0.9474   -2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716   -2.7455   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5521    1.8226    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3264    1.4336    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969    0.4701    3.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    0.2448    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    2.2218   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135    1.7259   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    0.8259    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    4.7932   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943    3.3533   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591    4.0731   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235    3.4956    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079    1.7828    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    3.6083   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566    4.0189    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4129    2.4473   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133    1.5024   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240    0.4034    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717    1.3602    2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028    1.5843    2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027    2.8590    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540    1.1630   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9457   -0.4110    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658    0.1720   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245   -1.7302   -2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0857   -0.5765   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4885   -2.0837   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635   -2.8686    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827   -3.4414    1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518   -1.7227    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133   -3.6399   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -4.6274   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460   -4.0008   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849   -3.6335   -0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055   -3.9024    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818   -1.6830   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -0.6176   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
  9  4  1  0
 35 10  1  0
 14 12  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  5 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       6.169  -2.184   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.306  -0.909   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.770  -1.018   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.907   0.257   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.371   0.148   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.508   1.423   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.768   0.560   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.355   2.699   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.181   2.808   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.717   2.918   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.390   4.303   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.926   4.413   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.599   5.798   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.736   7.073   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.135   5.907   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.998   4.632   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.535   4.741   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.325   3.247   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.731   3.875   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.806   2.824   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.188   1.971   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.724   2.081   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.515   0.586   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.378  -0.689   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.979   0.476   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.842  -0.799   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.527   5.578   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.200   6.964   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.337   8.239   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.798   8.291   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0       0.372   9.770   0.000  0.00  0.00           S+0
HETATM   32  C   UNK     0       1.647  10.633   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.699  12.172   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       2.862   9.687   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       0.991   5.469   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    6   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    2   26                                                  
CONECT   26   25                                                            
CONECT   27   11   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   29                                                       
CONECT   35   27                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0251874
HETATM    1  C1  UNL     1       2.637  -0.271  -2.549  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.537  -0.279  -1.327  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.755  -0.660  -1.534  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.775  -0.730  -0.472  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.593  -1.847  -0.388  1.00  0.00           C  
HETATM    6  S1  UNL     1       7.592  -1.444   0.935  1.00  0.00           S  
HETATM    7  C6  UNL     1       6.933   0.085   1.302  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.326   1.059   2.388  1.00  0.00           C  
HETATM    9  N1  UNL     1       5.983   0.207   0.393  1.00  0.00           N  
HETATM   10  C8  UNL     1       2.933   0.117  -0.063  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.381   1.534  -0.201  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.418   1.734   0.939  1.00  0.00           C  
HETATM   13  O1  UNL     1       1.580   2.837   1.781  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.646   2.938   0.750  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.960   3.860  -0.407  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.785   2.785   1.187  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.784   3.179   0.143  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.577   2.023  -0.411  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.058   1.069   0.643  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.529   1.760   1.900  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.251   0.323   0.095  1.00  0.00           C  
HETATM   22  O2  UNL     1      -4.991  -0.297   1.114  1.00  0.00           O  
HETATM   23  C19 UNL     1      -3.988  -0.543  -1.081  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.263  -1.329  -1.368  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.792  -1.371  -1.088  1.00  0.00           C  
HETATM   26  O3  UNL     1      -1.934  -1.116  -1.956  1.00  0.00           O  
HETATM   27  C22 UNL     1      -2.396  -2.485  -0.243  1.00  0.00           C  
HETATM   28  C23 UNL     1      -3.002  -2.552   1.133  1.00  0.00           C  
HETATM   29  C24 UNL     1      -2.937  -3.757  -0.949  1.00  0.00           C  
HETATM   30  C25 UNL     1      -0.930  -2.689  -0.115  1.00  0.00           C  
HETATM   31  O4  UNL     1      -0.585  -2.956   1.239  1.00  0.00           O  
HETATM   32  C26 UNL     1      -0.021  -1.602  -0.559  1.00  0.00           C  
HETATM   33  C27 UNL     1       1.296  -1.795   0.168  1.00  0.00           C  
HETATM   34  O5  UNL     1       1.642  -3.001   0.420  1.00  0.00           O  
HETATM   35  O6  UNL     1       2.054  -0.768   0.529  1.00  0.00           O  
HETATM   36  H1  UNL     1       2.650  -1.281  -3.005  1.00  0.00           H  
HETATM   37  H2  UNL     1       3.089   0.420  -3.321  1.00  0.00           H  
HETATM   38  H3  UNL     1       1.648   0.116  -2.335  1.00  0.00           H  
HETATM   39  H4  UNL     1       5.071  -0.947  -2.544  1.00  0.00           H  
HETATM   40  H5  UNL     1       6.572  -2.745  -1.030  1.00  0.00           H  
HETATM   41  H6  UNL     1       6.552   1.823   2.414  1.00  0.00           H  
HETATM   42  H7  UNL     1       8.326   1.434   2.136  1.00  0.00           H  
HETATM   43  H8  UNL     1       7.297   0.470   3.337  1.00  0.00           H  
HETATM   44  H9  UNL     1       3.763   0.245   0.703  1.00  0.00           H  
HETATM   45  H10 UNL     1       3.244   2.222  -0.099  1.00  0.00           H  
HETATM   46  H11 UNL     1       1.914   1.726  -1.181  1.00  0.00           H  
HETATM   47  H12 UNL     1       0.912   0.826   1.314  1.00  0.00           H  
HETATM   48  H13 UNL     1       0.394   4.793  -0.286  1.00  0.00           H  
HETATM   49  H14 UNL     1       0.694   3.353  -1.372  1.00  0.00           H  
HETATM   50  H15 UNL     1       2.059   4.073  -0.384  1.00  0.00           H  
HETATM   51  H16 UNL     1      -0.923   3.496   2.052  1.00  0.00           H  
HETATM   52  H17 UNL     1      -0.908   1.783   1.599  1.00  0.00           H  
HETATM   53  H18 UNL     1      -1.218   3.608  -0.712  1.00  0.00           H  
HETATM   54  H19 UNL     1      -2.457   4.019   0.480  1.00  0.00           H  
HETATM   55  H20 UNL     1      -3.413   2.447  -0.993  1.00  0.00           H  
HETATM   56  H21 UNL     1      -1.913   1.502  -1.132  1.00  0.00           H  
HETATM   57  H22 UNL     1      -2.224   0.403   0.883  1.00  0.00           H  
HETATM   58  H23 UNL     1      -2.972   1.360   2.772  1.00  0.00           H  
HETATM   59  H24 UNL     1      -4.603   1.584   2.123  1.00  0.00           H  
HETATM   60  H25 UNL     1      -3.403   2.859   1.867  1.00  0.00           H  
HETATM   61  H26 UNL     1      -4.954   1.163  -0.218  1.00  0.00           H  
HETATM   62  H27 UNL     1      -5.946  -0.411   0.840  1.00  0.00           H  
HETATM   63  H28 UNL     1      -3.966   0.172  -1.966  1.00  0.00           H  
HETATM   64  H29 UNL     1      -5.224  -1.730  -2.407  1.00  0.00           H  
HETATM   65  H30 UNL     1      -6.086  -0.576  -1.361  1.00  0.00           H  
HETATM   66  H31 UNL     1      -5.489  -2.084  -0.627  1.00  0.00           H  
HETATM   67  H32 UNL     1      -4.063  -2.869   1.136  1.00  0.00           H  
HETATM   68  H33 UNL     1      -2.483  -3.441   1.615  1.00  0.00           H  
HETATM   69  H34 UNL     1      -2.752  -1.723   1.798  1.00  0.00           H  
HETATM   70  H35 UNL     1      -2.913  -3.640  -2.039  1.00  0.00           H  
HETATM   71  H36 UNL     1      -2.291  -4.627  -0.708  1.00  0.00           H  
HETATM   72  H37 UNL     1      -3.946  -4.001  -0.559  1.00  0.00           H  
HETATM   73  H38 UNL     1      -0.585  -3.633  -0.642  1.00  0.00           H  
HETATM   74  H39 UNL     1      -0.505  -3.902   1.430  1.00  0.00           H  
HETATM   75  H40 UNL     1       0.282  -1.683  -1.631  1.00  0.00           H  
HETATM   76  H41 UNL     1      -0.448  -0.618  -0.295  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3   10
CONECT    3    4   39
CONECT    4    5    5    9
CONECT    5    6   40
CONECT    6    7
CONECT    7    8    9    9
CONECT    8   41   42   43
CONECT   10   11   35   44
CONECT   11   12   45   46
CONECT   12   13   14   47
CONECT   13   14
CONECT   14   15   16
CONECT   15   48   49   50
CONECT   16   17   51   52
CONECT   17   18   53   54
CONECT   18   19   55   56
CONECT   19   20   21   57
CONECT   20   58   59   60
CONECT   21   22   23   61
CONECT   22   62
CONECT   23   24   25   63
CONECT   24   64   65   66
CONECT   25   26   26   27
CONECT   27   28   29   30
CONECT   28   67   68   69
CONECT   29   70   71   72
CONECT   30   31   32   73
CONECT   31   74
CONECT   32   33   75   76
CONECT   33   34   34   35
END

HMDB0251874
     RDKit          3D
Epothilone B
 76 78  0  0  0  0  0  0  0  0999 V2000
    2.6369   -0.2709   -2.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373   -0.2788   -1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553   -0.6598   -1.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -0.7303   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5932   -1.8465   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5917   -1.4442    0.9352 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328    0.0848    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3263    1.0590    2.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9827    0.2069    0.3929 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    0.1166   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    1.5336   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180    1.7337    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    2.8370    1.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    2.9384    0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602    3.8597   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    2.7848    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    3.1788    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    2.0232   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583    1.0685    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292    1.7599    1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2511    0.3226    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9909   -0.2973    1.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875   -0.5433   -1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2628   -1.3286   -1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925   -1.3713   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337   -1.1164   -1.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -2.4852   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024   -2.5521    1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370   -3.7566   -0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -2.6886   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -2.9556    1.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212   -1.6025   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960   -1.7946    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425   -3.0012    0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539   -0.7681    0.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495   -1.2811   -3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886    0.4200   -3.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    0.1157   -2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711   -0.9474   -2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716   -2.7455   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5521    1.8226    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3264    1.4336    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969    0.4701    3.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    0.2448    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    2.2218   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135    1.7259   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    0.8259    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    4.7932   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943    3.3533   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591    4.0731   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235    3.4956    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079    1.7828    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    3.6083   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566    4.0189    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4129    2.4473   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133    1.5024   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240    0.4034    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717    1.3602    2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028    1.5843    2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027    2.8590    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540    1.1630   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9457   -0.4110    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658    0.1720   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245   -1.7302   -2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0857   -0.5765   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4885   -2.0837   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635   -2.8686    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827   -3.4414    1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518   -1.7227    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133   -3.6399   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -4.6274   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460   -4.0008   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849   -3.6335   -0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055   -3.9024    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818   -1.6830   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -0.6176   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
  9  4  1  0
 35 10  1  0
 14 12  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  5 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₁NO₆S

Average Molecular Weight

507.69

Monoisotopic Molecular Weight

507.265459218

IUPAC Name

7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

Traditional Name

7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

CAS Registry Number

Not Available

SMILES

CC1CCCC2(C)OC2CC(OC(=O)CC(O)C(C)(C)C(=O)C(C)C1O)C(C)=CC1=CSC(C)=N1

InChI Identifier

InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3

InChI Key

QXRSDHAAWVKZLJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as epothilones and analogues. These are macrolides consisting of a 16-member lactone ring conjugated at the carbon 16 with a 1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl group. Some epothilone analogues containing a lactam ring instead of the lactone ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Epothilones and analogues

Direct Parent

Epothilones and analogues

Alternative Parents

Substituents

Epothilone
2,4-disubstituted 1,3-thiazole
Azole
Heteroaromatic compound
Thiazole
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Cyclic ketone
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Aldehyde
Organic oxide
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.7	ALOGPS
logP	4.12	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	2.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.25 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	134.76 m³·mol⁻¹	ChemAxon
Polarizability	55.64 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	220.85	30932474
DeepCCS	[M-H]-	218.455	30932474
DeepCCS	[M-2H]-	251.338	30932474
DeepCCS	[M+Na]+	226.763	30932474
AllCCS	[M+H]+	221.8	32859911
AllCCS	[M+H-H2O]+	220.0	32859911
AllCCS	[M+NH4]+	223.5	32859911
AllCCS	[M+Na]+	224.0	32859911
AllCCS	[M-H]-	225.7	32859911
AllCCS	[M+Na-2H]-	228.4	32859911
AllCCS	[M+HCOO]-	231.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epothilone B	CC1CCCC2(C)OC2CC(OC(=O)CC(O)C(C)(C)C(=O)C(C)C1O)C(C)=CC1=CSC(C)=N1	4192.8	Standard polar	33892256
Epothilone B	CC1CCCC2(C)OC2CC(OC(=O)CC(O)C(C)(C)C(=O)C(C)C1O)C(C)=CC1=CSC(C)=N1	3362.1	Standard non polar	33892256
Epothilone B	CC1CCCC2(C)OC2CC(OC(=O)CC(O)C(C)(C)C(=O)C(C)C1O)C(C)=CC1=CSC(C)=N1	3850.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Epothilone B,3TMS,isomer #1	CC(=CC1=CSC(C)=N1)C1CC2OC2(C)CCCC(C)C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C(C)(C)C(O[Si](C)(C)C)CC(=O)O1	3704.4	Semi standard non polar	33892256
Epothilone B,3TMS,isomer #1	CC(=CC1=CSC(C)=N1)C1CC2OC2(C)CCCC(C)C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C(C)(C)C(O[Si](C)(C)C)CC(=O)O1	3653.2	Standard non polar	33892256
Epothilone B,3TMS,isomer #1	CC(=CC1=CSC(C)=N1)C1CC2OC2(C)CCCC(C)C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C(C)(C)C(O[Si](C)(C)C)CC(=O)O1	4151.5	Standard polar	33892256
Epothilone B,3TBDMS,isomer #1	CC(=CC1=CSC(C)=N1)C1CC2OC2(C)CCCC(C)C(O[Si](C)(C)C(C)(C)C)C(C)=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C(O[Si](C)(C)C(C)(C)C)CC(=O)O1	4342.9	Semi standard non polar	33892256
Epothilone B,3TBDMS,isomer #1	CC(=CC1=CSC(C)=N1)C1CC2OC2(C)CCCC(C)C(O[Si](C)(C)C(C)(C)C)C(C)=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C(O[Si](C)(C)C(C)(C)C)CC(=O)O1	4242.4	Standard non polar	33892256
Epothilone B,3TBDMS,isomer #1	CC(=CC1=CSC(C)=N1)C1CC2OC2(C)CCCC(C)C(O[Si](C)(C)C(C)(C)C)C(C)=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C(O[Si](C)(C)C(C)(C)C)CC(=O)O1	4333.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Epothilone B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epothilone B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epothilone B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epothilone B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epothilone B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epothilone B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epothilone B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epothilone B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epothilone B GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epothilone B GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epothilone B GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epothilone B GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epothilone B 10V, Positive-QTOF	splash10-00dl-0000910000-97dd7e17725be4cc3942	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epothilone B 20V, Positive-QTOF	splash10-00di-0000900000-4c69e4e0c6387390aba5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epothilone B 40V, Positive-QTOF	splash10-0006-9701300000-6e01da6475d932f7429b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epothilone B 10V, Negative-QTOF	splash10-0a4i-0000090000-77759c133e1052b366e6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epothilone B 20V, Negative-QTOF	splash10-0a4i-0000490000-b445a136e34f3956f046	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epothilone B 40V, Negative-QTOF	splash10-00du-9300100000-8068a7417ee2e5414c6d	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4456137

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 Epothilone B (HMDB0251874)

MOL for HMDB0251874 (Epothilone B)

3D MOL for HMDB0251874 (Epothilone B)

3D SDF for HMDB0251874 (Epothilone B)

3D-SDF for HMDB0251874 (Epothilone B)

PDB for HMDB0251874 (Epothilone B)

3D PDB for HMDB0251874 (Epothilone B)

SMILES for HMDB0251874 (Epothilone B)

INCHI for HMDB0251874 (Epothilone B)

Structure for HMDB0251874 (Epothilone B)

3D Structure for HMDB0251874 (Epothilone B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra