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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:31:51 UTC

Update Date

2021-09-26 23:15:56 UTC

HMDB ID

HMDB0258787

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Teleocidin B 2

Description

17-ethenyl-6-(hydroxymethyl)-10,14,17-trimethyl-9,14-bis(propan-2-yl)-2,7,10-triazatetracyclo[9.7.1.0⁴,¹⁹.0¹³,¹⁸]nonadeca-1(18),3,7,11(19),12-pentaen-8-ol belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. 17-ethenyl-6-(hydroxymethyl)-10,14,17-trimethyl-9,14-bis(propan-2-yl)-2,7,10-triazatetracyclo[9.7.1.0⁴,¹⁹.0¹³,¹⁸]nonadeca-1(18),3,7,11(19),12-pentaen-8-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Teleocidin b 2 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Teleocidin B 2 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


  Mrv1533004161509212D          

 33 36  0  0  0  0            999 V2000
    1.0299    3.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    3.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539    3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442    2.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    2.3972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    3.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103    1.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892    2.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226    1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    0.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354   -0.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200   -0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266    0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529    0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711    0.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    2.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954    0.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6960   -0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8894    1.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499    1.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165    2.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4685    2.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947    2.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    2.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0979    3.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5601    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 22  1  0  0  0  0
  7 22  2  0  0  0  0
 11 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END

HMDB0258789
     RDKit          3D
Teleocidin B-3
 74 77  0  0  0  0  0  0  0  0999 V2000
    1.6635   -4.3865    2.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001   -3.2104    1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   -1.9680    2.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -2.1574    3.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   -1.3880    3.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -0.4457    2.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471    0.7056    1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993    1.1559    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    1.8473    2.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    3.0804    2.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    1.5711    4.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078    0.2190    1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049    0.9739    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744    0.6218   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881   -0.5811   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   -1.2387   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -2.4275    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -2.4782    1.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -1.3814    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -0.9771    1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170   -0.7675   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075   -1.4709   -2.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8142   -2.9784   -2.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011   -3.4481   -2.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   -0.9616   -3.6610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -0.0969   -3.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643   -0.6278   -3.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212    1.3406   -2.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369    2.1663   -3.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928    1.9448   -3.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    3.6428   -3.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    1.5610   -1.4639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    2.9190   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -4.6395    3.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037   -5.3101    1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694   -3.1090    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914   -1.6606    4.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182   -3.1982    3.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206   -1.5499    3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341   -1.0635    4.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -2.2796    3.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -0.0903    3.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095   -1.0604    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758    0.3638   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317    1.1096    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    2.1050    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    2.2073    2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    3.9005    3.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    3.5443    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706    2.8742    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428    1.1450    4.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    2.5943    4.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    0.9733    4.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    1.9456    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624   -3.2165    0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   -3.2619    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575   -0.9989   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060    0.3145   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036   -1.3153   -3.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -3.3669   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -3.4194   -3.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -4.2217   -2.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808   -1.3181   -4.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202    1.7994   -3.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235    1.8241   -4.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234    0.9405   -4.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8410    2.1522   -2.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521    2.6038   -4.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    4.3057   -3.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628    3.9904   -4.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760    3.7164   -3.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075    3.2585   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466    3.6038   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    3.0493    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
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  7 12  1  0
 12 13  2  0
 13 14  1  0
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 17 18  1  0
 18 19  1  0
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 16 21  1  0
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 22 23  1  0
 23 24  1  0
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 32 33  1  0
 20  3  1  0
 20 12  1  0
 32 14  1  0
 19 15  1  0
  1 34  1  0
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 30 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
M  END


  Mrv1533004161509212D          

 33 36  0  0  0  0            999 V2000
    1.0299    3.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    3.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539    3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442    2.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    2.3972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    3.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103    1.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892    2.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226    1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    0.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354   -0.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200   -0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266    0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529    0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711    0.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    2.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954    0.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6960   -0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8894    1.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499    1.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165    2.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0979    3.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5601    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258787

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1N(C)C2=C3C(CC(CO)NC1=O)=CNC3=C1C(=C2)C(C)(CCC1(C)C=C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)

> <INCHI_KEY>
PEYTUVXFLCCGCC-UHFFFAOYSA-N

> <FORMULA>
C28H41N3O2

> <MOLECULAR_WEIGHT>
451.655

> <EXACT_MASS>
451.319877572

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.92653344885055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-ethenyl-6-(hydroxymethyl)-10,14,17-trimethyl-9,14-bis(propan-2-yl)-2,7,10-triazatetracyclo[9.7.1.0⁴,¹⁹.0¹³,¹⁸]nonadeca-1(18),3,11(19),12-tetraen-8-one

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
5.43913653466667

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.05802099508611

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.23289297698258

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6381472093253447

> <JCHEM_POLAR_SURFACE_AREA>
68.36000000000001

> <JCHEM_REFRACTIVITY>
136.46249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-ethenyl-6-(hydroxymethyl)-9,14-diisopropyl-10,14,17-trimethyl-2,7,10-triazatetracyclo[9.7.1.0⁴,¹⁹.0¹³,¹⁸]nonadeca-1(18),3,11(19),12-tetraen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258789
     RDKit          3D
Teleocidin B-3
 74 77  0  0  0  0  0  0  0  0999 V2000
    1.6635   -4.3865    2.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001   -3.2104    1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   -1.9680    2.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -2.1574    3.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   -1.3880    3.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -0.4457    2.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471    0.7056    1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993    1.1559    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    1.8473    2.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    3.0804    2.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    1.5711    4.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078    0.2190    1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049    0.9739    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744    0.6218   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881   -0.5811   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   -1.2387   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -2.4275    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -2.4782    1.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -1.3814    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -0.9771    1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170   -0.7675   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075   -1.4709   -2.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8142   -2.9784   -2.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011   -3.4481   -2.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   -0.9616   -3.6610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -0.0969   -3.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643   -0.6278   -3.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212    1.3406   -2.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369    2.1663   -3.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928    1.9448   -3.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    3.6428   -3.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    1.5610   -1.4639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    2.9190   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -4.6395    3.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037   -5.3101    1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694   -3.1090    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914   -1.6606    4.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182   -3.1982    3.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206   -1.5499    3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341   -1.0635    4.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -2.2796    3.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -0.0903    3.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095   -1.0604    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758    0.3638   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317    1.1096    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    2.1050    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    2.2073    2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    3.9005    3.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    3.5443    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706    2.8742    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428    1.1450    4.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    2.5943    4.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    0.9733    4.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    1.9456    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624   -3.2165    0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   -3.2619    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575   -0.9989   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060    0.3145   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036   -1.3153   -3.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -3.3669   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -3.4194   -3.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -4.2217   -2.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808   -1.3181   -4.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202    1.7994   -3.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235    1.8241   -4.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234    0.9405   -4.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8410    2.1522   -2.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521    2.6038   -4.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    4.3057   -3.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628    3.9904   -4.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760    3.7164   -3.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075    3.2585   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466    3.6038   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    3.0493    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 20  3  1  0
 20 12  1  0
 32 14  1  0
 19 15  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 17 55  1  0
 18 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.922   7.072   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.315   6.415   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.581   7.292   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.443   4.880   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.928   4.475   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.817   5.732   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.806   3.209   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.886   4.047   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.255   3.342   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.329   1.803   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.034   0.971   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       6.786  -0.549   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.264  -0.783   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.571   0.592   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.036   0.464   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.779   1.353   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.513   0.476   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.879   1.133   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       1.387   2.843   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.044   4.235   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.960   5.329   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.665   1.676   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.698   1.098   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.766  -0.128   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.993   1.931   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.920   3.469   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.551   4.175   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.208   5.567   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.764   5.498   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.224   5.478   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.516   6.842   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.743  -0.033   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.245   0.307   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   20                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   27                                                  
CONECT   10    9   11   23                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19    4   21                                                  
CONECT   21   20                                                            
CONECT   22   14    7   11                                                  
CONECT   23   10   24   25   32                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    9   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   23   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0258787
HETATM    1  C1  UNL     1      -2.056  -1.520  -2.929  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.921  -2.075  -2.106  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.149  -1.539  -0.715  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.455  -2.776   0.141  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.323  -0.640  -0.673  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.281   0.312   0.456  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.027   1.130   0.622  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.081   1.578   2.109  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.110   2.365  -0.199  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.252   2.171  -1.680  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.978   3.354   0.040  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.826   0.286   0.416  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.604   0.717   0.868  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.573  -0.079   0.752  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.483  -1.315   0.181  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.411  -2.279   0.012  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.726  -3.358  -0.590  1.00  0.00           C  
HETATM   18  N1  UNL     1      -0.556  -2.996  -0.742  1.00  0.00           N  
HETATM   19  C18 UNL     1      -0.763  -1.754  -0.282  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.910  -0.958  -0.168  1.00  0.00           C  
HETATM   21  C20 UNL     1       2.813  -2.301   0.469  1.00  0.00           C  
HETATM   22  C21 UNL     1       3.841  -1.958  -0.534  1.00  0.00           C  
HETATM   23  C22 UNL     1       4.622  -3.210  -0.916  1.00  0.00           C  
HETATM   24  O1  UNL     1       5.227  -3.779   0.202  1.00  0.00           O  
HETATM   25  N2  UNL     1       4.800  -0.986   0.063  1.00  0.00           N  
HETATM   26  C23 UNL     1       4.223   0.149   0.752  1.00  0.00           C  
HETATM   27  O2  UNL     1       4.869   0.585   1.730  1.00  0.00           O  
HETATM   28  C24 UNL     1       2.963   0.741   0.322  1.00  0.00           C  
HETATM   29  C25 UNL     1       3.115   2.172  -0.150  1.00  0.00           C  
HETATM   30  C26 UNL     1       3.637   3.146   0.824  1.00  0.00           C  
HETATM   31  C27 UNL     1       1.749   2.644  -0.591  1.00  0.00           C  
HETATM   32  N3  UNL     1       1.806   0.547   1.173  1.00  0.00           N  
HETATM   33  C28 UNL     1       1.777   1.033   2.564  1.00  0.00           C  
HETATM   34  H1  UNL     1      -1.476  -0.658  -2.637  1.00  0.00           H  
HETATM   35  H2  UNL     1      -1.925  -1.935  -3.915  1.00  0.00           H  
HETATM   36  H3  UNL     1      -3.482  -2.937  -2.436  1.00  0.00           H  
HETATM   37  H4  UNL     1      -2.657  -2.953   0.875  1.00  0.00           H  
HETATM   38  H5  UNL     1      -3.678  -3.660  -0.483  1.00  0.00           H  
HETATM   39  H6  UNL     1      -4.393  -2.602   0.738  1.00  0.00           H  
HETATM   40  H7  UNL     1      -4.556  -0.169  -1.660  1.00  0.00           H  
HETATM   41  H8  UNL     1      -5.223  -1.306  -0.483  1.00  0.00           H  
HETATM   42  H9  UNL     1      -5.143   1.039   0.312  1.00  0.00           H  
HETATM   43  H10 UNL     1      -4.541  -0.218   1.407  1.00  0.00           H  
HETATM   44  H11 UNL     1      -2.181   2.105   2.411  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.109   0.613   2.675  1.00  0.00           H  
HETATM   46  H13 UNL     1      -4.023   2.107   2.267  1.00  0.00           H  
HETATM   47  H14 UNL     1      -4.036   2.972   0.093  1.00  0.00           H  
HETATM   48  H15 UNL     1      -2.841   3.079  -2.238  1.00  0.00           H  
HETATM   49  H16 UNL     1      -2.743   1.263  -2.053  1.00  0.00           H  
HETATM   50  H17 UNL     1      -4.309   2.140  -2.017  1.00  0.00           H  
HETATM   51  H18 UNL     1      -2.331   4.312  -0.457  1.00  0.00           H  
HETATM   52  H19 UNL     1      -1.075   3.087  -0.506  1.00  0.00           H  
HETATM   53  H20 UNL     1      -1.865   3.619   1.095  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.513   1.677   1.352  1.00  0.00           H  
HETATM   55  H22 UNL     1       1.160  -4.307  -0.878  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.306  -3.627  -1.166  1.00  0.00           H  
HETATM   57  H24 UNL     1       3.067  -3.322   0.912  1.00  0.00           H  
HETATM   58  H25 UNL     1       2.945  -1.628   1.353  1.00  0.00           H  
HETATM   59  H26 UNL     1       3.368  -1.534  -1.436  1.00  0.00           H  
HETATM   60  H27 UNL     1       3.954  -3.936  -1.422  1.00  0.00           H  
HETATM   61  H28 UNL     1       5.385  -2.920  -1.680  1.00  0.00           H  
HETATM   62  H29 UNL     1       6.054  -3.291   0.441  1.00  0.00           H  
HETATM   63  H30 UNL     1       5.787  -1.174  -0.040  1.00  0.00           H  
HETATM   64  H31 UNL     1       2.695   0.205  -0.654  1.00  0.00           H  
HETATM   65  H32 UNL     1       3.763   2.126  -1.056  1.00  0.00           H  
HETATM   66  H33 UNL     1       2.821   3.796   1.266  1.00  0.00           H  
HETATM   67  H34 UNL     1       4.323   2.811   1.591  1.00  0.00           H  
HETATM   68  H35 UNL     1       4.230   3.910   0.224  1.00  0.00           H  
HETATM   69  H36 UNL     1       1.162   1.863  -1.111  1.00  0.00           H  
HETATM   70  H37 UNL     1       1.158   3.025   0.289  1.00  0.00           H  
HETATM   71  H38 UNL     1       1.904   3.534  -1.238  1.00  0.00           H  
HETATM   72  H39 UNL     1       2.406   1.939   2.697  1.00  0.00           H  
HETATM   73  H40 UNL     1       0.772   1.329   2.893  1.00  0.00           H  
HETATM   74  H41 UNL     1       2.107   0.215   3.256  1.00  0.00           H  
CONECT    1    2    2   34   35
CONECT    2    3   36
CONECT    3    4    5   20
CONECT    4   37   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8    9   12
CONECT    8   44   45   46
CONECT    9   10   11   47
CONECT   10   48   49   50
CONECT   11   51   52   53
CONECT   12   13   13   20
CONECT   13   14   54
CONECT   14   15   15   32
CONECT   15   16   19
CONECT   16   17   17   21
CONECT   17   18   55
CONECT   18   19   56
CONECT   19   20   20
CONECT   21   22   57   58
CONECT   22   23   25   59
CONECT   23   24   60   61
CONECT   24   62
CONECT   25   26   63
CONECT   26   27   27   28
CONECT   28   29   32   64
CONECT   29   30   31   65
CONECT   30   66   67   68
CONECT   31   69   70   71
CONECT   32   33
CONECT   33   72   73   74
END

HMDB0258789
     RDKit          3D
Teleocidin B-3
 74 77  0  0  0  0  0  0  0  0999 V2000
    1.6635   -4.3865    2.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001   -3.2104    1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   -1.9680    2.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -2.1574    3.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   -1.3880    3.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -0.4457    2.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471    0.7056    1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993    1.1559    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    1.8473    2.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    3.0804    2.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    1.5711    4.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078    0.2190    1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049    0.9739    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744    0.6218   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881   -0.5811   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   -1.2387   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -2.4275    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -2.4782    1.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -1.3814    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -0.9771    1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170   -0.7675   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075   -1.4709   -2.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8142   -2.9784   -2.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011   -3.4481   -2.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   -0.9616   -3.6610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -0.0969   -3.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643   -0.6278   -3.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212    1.3406   -2.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369    2.1663   -3.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928    1.9448   -3.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    3.6428   -3.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    1.5610   -1.4639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    2.9190   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -4.6395    3.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037   -5.3101    1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694   -3.1090    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914   -1.6606    4.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182   -3.1982    3.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206   -1.5499    3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341   -1.0635    4.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -2.2796    3.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -0.0903    3.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095   -1.0604    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758    0.3638   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317    1.1096    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    2.1050    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    2.2073    2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    3.9005    3.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    3.5443    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706    2.8742    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428    1.1450    4.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    2.5943    4.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    0.9733    4.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    1.9456    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624   -3.2165    0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   -3.2619    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575   -0.9989   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060    0.3145   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036   -1.3153   -3.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -3.3669   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -3.4194   -3.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -4.2217   -2.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808   -1.3181   -4.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202    1.7994   -3.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235    1.8241   -4.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234    0.9405   -4.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8410    2.1522   -2.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521    2.6038   -4.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    4.3057   -3.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628    3.9904   -4.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760    3.7164   -3.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075    3.2585   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466    3.6038   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    3.0493    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 20  3  1  0
 20 12  1  0
 32 14  1  0
 19 15  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 17 55  1  0
 18 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₁N₃O₂

Average Molecular Weight

451.655

Monoisotopic Molecular Weight

451.319877572

IUPAC Name

17-ethenyl-6-(hydroxymethyl)-10,14,17-trimethyl-9,14-bis(propan-2-yl)-2,7,10-triazatetracyclo[9.7.1.0⁴,¹⁹.0¹³,¹⁸]nonadeca-1(18),3,11(19),12-tetraen-8-one

Traditional Name

17-ethenyl-6-(hydroxymethyl)-9,14-diisopropyl-10,14,17-trimethyl-2,7,10-triazatetracyclo[9.7.1.0⁴,¹⁹.0¹³,¹⁸]nonadeca-1(18),3,11(19),12-tetraen-8-one

CAS Registry Number

Not Available

SMILES

CC(C)C1N(C)C2=C3C(CC(CO)NC1=O)=CNC3=C1C(=C2)C(C)(CCC1(C)C=C)C(C)C

InChI Identifier

InChI=1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)

InChI Key

PEYTUVXFLCCGCC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Tetralin
3-alkylindole
Indole
Indole or derivatives
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Benzenoid
Pyrrole
Heteroaromatic compound
Carboxamide group
Lactam
Secondary carboxylic acid amide
Tertiary amine
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Amine
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	5.19	ALOGPS
logP	5.44	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.23	ChemAxon
pKa (Strongest Basic)	-0.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	68.36 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	136.46 m³·mol⁻¹	ChemAxon
Polarizability	52.93 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]+	215.531	30932474
DeepCCS	[M-H]-	213.173	30932474
DeepCCS	[M-2H]-	246.057	30932474
DeepCCS	[M+Na]+	221.624	30932474
AllCCS	[M+H]+	212.2	32859911
AllCCS	[M+H-H2O]+	210.2	32859911
AllCCS	[M+NH4]+	213.9	32859911
AllCCS	[M+Na]+	214.4	32859911
AllCCS	[M-H]-	214.3	32859911
AllCCS	[M+Na-2H]-	215.6	32859911
AllCCS	[M+HCOO]-	217.2	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Teleocidin B 2,1TMS,isomer #1	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=C[NH]C4=C21)CC(CO[Si](C)(C)C)NC(=O)C(C(C)C)N3C	3552.9	Semi standard non polar	33892256
Teleocidin B 2,1TMS,isomer #1	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=C[NH]C4=C21)CC(CO[Si](C)(C)C)NC(=O)C(C(C)C)N3C	3538.9	Standard non polar	33892256
Teleocidin B 2,1TMS,isomer #1	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=C[NH]C4=C21)CC(CO[Si](C)(C)C)NC(=O)C(C(C)C)N3C	3994.6	Standard polar	33892256
Teleocidin B 2,1TMS,isomer #2	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=C[NH]C4=C21)CC(CO)N([Si](C)(C)C)C(=O)C(C(C)C)N3C	3365.5	Semi standard non polar	33892256
Teleocidin B 2,1TMS,isomer #2	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=C[NH]C4=C21)CC(CO)N([Si](C)(C)C)C(=O)C(C(C)C)N3C	3549.3	Standard non polar	33892256
Teleocidin B 2,1TMS,isomer #2	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=C[NH]C4=C21)CC(CO)N([Si](C)(C)C)C(=O)C(C(C)C)N3C	3844.8	Standard polar	33892256
Teleocidin B 2,1TMS,isomer #3	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=CN([Si](C)(C)C)C4=C21)CC(CO)NC(=O)C(C(C)C)N3C	3600.6	Semi standard non polar	33892256
Teleocidin B 2,1TMS,isomer #3	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=CN([Si](C)(C)C)C4=C21)CC(CO)NC(=O)C(C(C)C)N3C	3546.9	Standard non polar	33892256
Teleocidin B 2,1TMS,isomer #3	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=CN([Si](C)(C)C)C4=C21)CC(CO)NC(=O)C(C(C)C)N3C	4080.7	Standard polar	33892256
Teleocidin B 2,2TMS,isomer #1	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=CN([Si](C)(C)C)C4=C21)CC(CO[Si](C)(C)C)NC(=O)C(C(C)C)N3C	3496.1	Semi standard non polar	33892256
Teleocidin B 2,2TMS,isomer #1	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=CN([Si](C)(C)C)C4=C21)CC(CO[Si](C)(C)C)NC(=O)C(C(C)C)N3C	3575.9	Standard non polar	33892256
Teleocidin B 2,2TMS,isomer #1	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=CN([Si](C)(C)C)C4=C21)CC(CO[Si](C)(C)C)NC(=O)C(C(C)C)N3C	3915.7	Standard polar	33892256
Teleocidin B 2,2TMS,isomer #2	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=C[NH]C4=C21)CC(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N3C	3377.1	Semi standard non polar	33892256
Teleocidin B 2,2TMS,isomer #2	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=C[NH]C4=C21)CC(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N3C	3605.1	Standard non polar	33892256
Teleocidin B 2,2TMS,isomer #2	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=C[NH]C4=C21)CC(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N3C	3718.2	Standard polar	33892256
Teleocidin B 2,2TMS,isomer #3	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=CN([Si](C)(C)C)C4=C21)CC(CO)N([Si](C)(C)C)C(=O)C(C(C)C)N3C	3386.8	Semi standard non polar	33892256
Teleocidin B 2,2TMS,isomer #3	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=CN([Si](C)(C)C)C4=C21)CC(CO)N([Si](C)(C)C)C(=O)C(C(C)C)N3C	3607.3	Standard non polar	33892256
Teleocidin B 2,2TMS,isomer #3	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=CN([Si](C)(C)C)C4=C21)CC(CO)N([Si](C)(C)C)C(=O)C(C(C)C)N3C	3792.7	Standard polar	33892256
Teleocidin B 2,3TMS,isomer #1	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=CN([Si](C)(C)C)C4=C21)CC(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N3C	3423.2	Semi standard non polar	33892256
Teleocidin B 2,3TMS,isomer #1	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=CN([Si](C)(C)C)C4=C21)CC(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N3C	3654.3	Standard non polar	33892256
Teleocidin B 2,3TMS,isomer #1	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=CN([Si](C)(C)C)C4=C21)CC(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N3C	3672.2	Standard polar	33892256
Teleocidin B 2,1TBDMS,isomer #1	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=C[NH]C4=C21)CC(CO[Si](C)(C)C(C)(C)C)NC(=O)C(C(C)C)N3C	3730.7	Semi standard non polar	33892256
Teleocidin B 2,1TBDMS,isomer #1	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=C[NH]C4=C21)CC(CO[Si](C)(C)C(C)(C)C)NC(=O)C(C(C)C)N3C	3763.8	Standard non polar	33892256
Teleocidin B 2,1TBDMS,isomer #1	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=C[NH]C4=C21)CC(CO[Si](C)(C)C(C)(C)C)NC(=O)C(C(C)C)N3C	4088.2	Standard polar	33892256
Teleocidin B 2,1TBDMS,isomer #2	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=C[NH]C4=C21)CC(CO)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)N3C	3584.2	Semi standard non polar	33892256
Teleocidin B 2,1TBDMS,isomer #2	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=C[NH]C4=C21)CC(CO)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)N3C	3793.1	Standard non polar	33892256
Teleocidin B 2,1TBDMS,isomer #2	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=C[NH]C4=C21)CC(CO)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)N3C	3936.8	Standard polar	33892256
Teleocidin B 2,1TBDMS,isomer #3	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=CN([Si](C)(C)C(C)(C)C)C4=C21)CC(CO)NC(=O)C(C(C)C)N3C	3790.9	Semi standard non polar	33892256
Teleocidin B 2,1TBDMS,isomer #3	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=CN([Si](C)(C)C(C)(C)C)C4=C21)CC(CO)NC(=O)C(C(C)C)N3C	3740.3	Standard non polar	33892256
Teleocidin B 2,1TBDMS,isomer #3	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=CN([Si](C)(C)C(C)(C)C)C4=C21)CC(CO)NC(=O)C(C(C)C)N3C	4163.1	Standard polar	33892256
Teleocidin B 2,2TBDMS,isomer #1	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=CN([Si](C)(C)C(C)(C)C)C4=C21)CC(CO[Si](C)(C)C(C)(C)C)NC(=O)C(C(C)C)N3C	3837.8	Semi standard non polar	33892256
Teleocidin B 2,2TBDMS,isomer #1	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=CN([Si](C)(C)C(C)(C)C)C4=C21)CC(CO[Si](C)(C)C(C)(C)C)NC(=O)C(C(C)C)N3C	3954.3	Standard non polar	33892256
Teleocidin B 2,2TBDMS,isomer #1	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=CN([Si](C)(C)C(C)(C)C)C4=C21)CC(CO[Si](C)(C)C(C)(C)C)NC(=O)C(C(C)C)N3C	4058.8	Standard polar	33892256
Teleocidin B 2,2TBDMS,isomer #2	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=C[NH]C4=C21)CC(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)N3C	3771.1	Semi standard non polar	33892256
Teleocidin B 2,2TBDMS,isomer #2	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=C[NH]C4=C21)CC(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)N3C	4056.0	Standard non polar	33892256
Teleocidin B 2,2TBDMS,isomer #2	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=C[NH]C4=C21)CC(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)N3C	3883.0	Standard polar	33892256
Teleocidin B 2,2TBDMS,isomer #3	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=CN([Si](C)(C)C(C)(C)C)C4=C21)CC(CO)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)N3C	3771.7	Semi standard non polar	33892256
Teleocidin B 2,2TBDMS,isomer #3	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=CN([Si](C)(C)C(C)(C)C)C4=C21)CC(CO)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)N3C	4040.3	Standard non polar	33892256
Teleocidin B 2,2TBDMS,isomer #3	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=CN([Si](C)(C)C(C)(C)C)C4=C21)CC(CO)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)N3C	3941.8	Standard polar	33892256
Teleocidin B 2,3TBDMS,isomer #1	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=CN([Si](C)(C)C(C)(C)C)C4=C21)CC(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)N3C	3967.9	Semi standard non polar	33892256
Teleocidin B 2,3TBDMS,isomer #1	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=CN([Si](C)(C)C(C)(C)C)C4=C21)CC(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)N3C	4261.4	Standard non polar	33892256
Teleocidin B 2,3TBDMS,isomer #1	C=CC1(C)CCC(C)(C(C)C)C2=CC3=C4C(=CN([Si](C)(C)C(C)(C)C)C4=C21)CC(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)N3C	3870.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Teleocidin B 2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-055u-3008900000-2d8310e397cd3e805f63	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Teleocidin B 2 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Teleocidin B 2 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Teleocidin B 2 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Teleocidin B 2 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

13876943

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 Teleocidin B 2 (HMDB0258787)

MOL for HMDB0258787 (Teleocidin B 2)

3D MOL for HMDB0258787 (Teleocidin B 2)

3D SDF for HMDB0258787 (Teleocidin B 2)

3D-SDF for HMDB0258787 (Teleocidin B 2)

PDB for HMDB0258787 (Teleocidin B 2)

3D PDB for HMDB0258787 (Teleocidin B 2)

SMILES for HMDB0258787 (Teleocidin B 2)

INCHI for HMDB0258787 (Teleocidin B 2)

Structure for HMDB0258787 (Teleocidin B 2)

3D Structure for HMDB0258787 (Teleocidin B 2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra