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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:43:49 UTC

Update Date

2021-09-26 23:07:19 UTC

HMDB ID

HMDB0253838

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kynostatin 227

Description

N-tert-butyl-3-{2-hydroxy-3-[(1-hydroxy-2-{[1-hydroxy-2-(isoquinolin-5-yloxy)ethylidene]amino}-3-(methylsulfanyl)propylidene)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazolidine-4-carboximidic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on N-tert-butyl-3-{2-hydroxy-3-[(1-hydroxy-2-{[1-hydroxy-2-(isoquinolin-5-yloxy)ethylidene]amino}-3-(methylsulfanyl)propylidene)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazolidine-4-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Kynostatin 227 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Kynostatin 227 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


  Mrv1533004241523452D          

 48 51  0  0  0  0            999 V2000
   -7.6889    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 48  1  0  0  0  0
M  END

HMDB0253838
     RDKit          3D
Kynostatin 227
 93 96  0  0  0  0  0  0  0  0999 V2000
    1.9809    0.8723   -4.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241523452D          

 48 51  0  0  0  0            999 V2000
   -7.6889    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0215    4.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4694    5.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8020    4.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6090    3.9580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862    6.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6410    6.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0279    6.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4256    6.3475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5971    7.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7686    7.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7901    7.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4041    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5735    5.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
  9 40  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
  2 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253838

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCC(NC(=O)COC1=CC=CC2=C1C=CN=C2)C(=O)NC(CC1=CC=CC=C1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H45N5O6S2/c1-34(2,3)39-32(44)30-35(4,5)48-21-40(30)33(45)29(42)25(17-22-11-8-7-9-12-22)38-31(43)26(20-47-6)37-28(41)19-46-27-14-10-13-23-18-36-16-15-24(23)27/h7-16,18,25-26,29-30,42H,17,19-21H2,1-6H3,(H,37,41)(H,38,43)(H,39,44)

> <INCHI_KEY>
AHWCYDXQIXZVRK-UHFFFAOYSA-N

> <FORMULA>
C35H45N5O6S2

> <MOLECULAR_WEIGHT>
695.89

> <EXACT_MASS>
695.281126537

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
74.55241146760255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-tert-butyl-3-(2-hydroxy-3-{2-[2-(isoquinolin-5-yloxy)acetamido]-3-(methylsulfanyl)propanamido}-4-phenylbutanoyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.166623550333332

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.593074795800533

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.804324264579765

> <JCHEM_PKA_STRONGEST_BASIC>
4.5538336685764715

> <JCHEM_POLAR_SURFACE_AREA>
149.96

> <JCHEM_REFRACTIVITY>
187.72490000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-tert-butyl-3-(2-hydroxy-3-{2-[2-(isoquinolin-5-yloxy)acetamido]-3-(methylsulfanyl)propanamido}-4-phenylbutanoyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253838
     RDKit          3D
Kynostatin 227
 93 96  0  0  0  0  0  0  0  0999 V2000
    1.9809    0.8723   -4.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    0.8612   -2.8754 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    0.8248   -1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225    0.8286   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673   -0.3215   -0.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528   -0.2274    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683    0.9040    0.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278   -1.4879    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826   -1.3000    0.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587   -2.3703    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9510   -3.6709    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8165   -4.7299    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1537   -4.5399    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5757   -3.2456    1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9034   -3.0219    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3148   -1.7640    1.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5325   -0.6949    1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1991   -0.9264    1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854   -2.1708    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935    0.9565    0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    0.6004    1.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    1.4333    0.6116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    1.5614    1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383    2.9003    1.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    3.9854    1.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    4.6600    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    5.6525    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997    5.9701    2.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437    5.3086    3.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    4.3232    3.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1872    0.3877    1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2873   -0.7203    1.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    0.1317    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159   -0.5705   -0.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261    0.6074   -0.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9132    1.3538    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2716    1.8058   -0.5050 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3056    1.4605   -2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2503    1.1250   -3.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4426    2.6421   -2.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821    0.3390   -1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334   -0.9889   -1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4642   -1.4308   -2.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4075   -1.7895   -0.4726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0308   -3.0814   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1714   -3.5423    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3738   -3.1060   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448   -4.1305   -1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248    1.9510   -4.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496    0.4419   -4.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156    0.2884   -5.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411    1.8149   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911   -0.0248   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871    1.7529   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769   -1.2595   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388   -2.0331   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455   -2.1137    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069   -3.8360    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4665   -5.7352    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8463   -5.3802    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5523   -3.8821    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8935    0.3064    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5049   -0.0896    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263    1.7329   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147    1.4123    2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273    3.1222    0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808    2.9726    2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    4.4047   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637    6.1667    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    6.7465    2.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    5.5782    4.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    3.8079    4.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788    0.4294    2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -0.7771    1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3240    0.7396    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1969    0.6753   -2.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534    3.1078   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    2.2887   -2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9885    3.3634   -3.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    0.2856   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192   -1.3881    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1223   -3.0791    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773   -4.6406    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3734   -3.1570    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1450   -3.2779   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4677   -3.9395   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6225   -2.1213   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4775   -4.6176   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5910   -3.7210   -2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8232   -4.9182   -1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 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  2  0
  4 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 23 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
 19 10  1  0
 30 25  1  0
 41 35  1  0
 19 14  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  5 55  1  0
  8 56  1  0
  8 57  1  0
 11 58  1  0
 12 59  1  0
 13 60  1  0
 15 61  1  0
 17 62  1  0
 18 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 36 75  1  0
 36 76  1  0
 39 77  1  0
 39 78  1  0
 39 79  1  0
 40 80  1  0
 40 81  1  0
 40 82  1  0
 41 83  1  0
 44 84  1  0
 46 85  1  0
 46 86  1  0
 46 87  1  0
 47 88  1  0
 47 89  1  0
 47 90  1  0
 48 91  1  0
 48 92  1  0
 48 93  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0     -14.353   7.817   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.107   8.722   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.076   9.866   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -10.669   9.240   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0     -10.830   7.708   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0     -12.337   7.388   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -10.241  11.256   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669  12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336  14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -5.335   9.240   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   23  S   UNK     0      -4.001   6.930   0.000  0.00  0.00           S+0
HETATM   24  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -1.334  10.010   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.000   7.700   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       4.001  14.630   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.002   7.700   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -12.396  11.373   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -11.252  12.403   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0     -13.861  11.849   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0     -14.181  13.355   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -14.501  14.861   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.675  13.675   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -15.688  13.035   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -14.137   9.866   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   48                                             
CONECT    3    2    4   41                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   40                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   10   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   21   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   30   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40    9                                                            
CONECT   41    3   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44                                                            
CONECT   48    2                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

COMPND    HMDB0253838
HETATM    1  C1  UNL     1       1.981   0.872  -4.506  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.774   0.861  -2.875  1.00  0.00           S  
HETATM    3  C2  UNL     1       1.474   0.825  -1.602  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.122   0.829  -0.244  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.967  -0.321  -0.115  1.00  0.00           N  
HETATM    6  C4  UNL     1       4.353  -0.227   0.141  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.868   0.904   0.274  1.00  0.00           O  
HETATM    8  C5  UNL     1       5.128  -1.488   0.237  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.483  -1.300   0.544  1.00  0.00           O  
HETATM   10  C6  UNL     1       7.359  -2.370   0.648  1.00  0.00           C  
HETATM   11  C7  UNL     1       6.951  -3.671   0.449  1.00  0.00           C  
HETATM   12  C8  UNL     1       7.817  -4.730   0.549  1.00  0.00           C  
HETATM   13  C9  UNL     1       9.154  -4.540   0.858  1.00  0.00           C  
HETATM   14  C10 UNL     1       9.576  -3.246   1.060  1.00  0.00           C  
HETATM   15  C11 UNL     1      10.903  -3.022   1.371  1.00  0.00           C  
HETATM   16  N2  UNL     1      11.315  -1.764   1.568  1.00  0.00           N  
HETATM   17  C12 UNL     1      10.532  -0.695   1.487  1.00  0.00           C  
HETATM   18  C13 UNL     1       9.199  -0.926   1.174  1.00  0.00           C  
HETATM   19  C14 UNL     1       8.685  -2.171   0.956  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.094   0.957   0.800  1.00  0.00           C  
HETATM   21  O3  UNL     1       1.421   0.600   1.968  1.00  0.00           O  
HETATM   22  N3  UNL     1      -0.205   1.433   0.612  1.00  0.00           N  
HETATM   23  C16 UNL     1      -1.196   1.561   1.653  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.838   2.900   1.705  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.829   3.985   1.962  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.161   4.660   0.976  1.00  0.00           C  
HETATM   27  C20 UNL     1       0.754   5.653   1.283  1.00  0.00           C  
HETATM   28  C21 UNL     1       1.000   5.970   2.610  1.00  0.00           C  
HETATM   29  C22 UNL     1       0.344   5.309   3.604  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.564   4.323   3.259  1.00  0.00           C  
HETATM   31  C24 UNL     1      -2.187   0.388   1.628  1.00  0.00           C  
HETATM   32  O4  UNL     1      -1.287  -0.720   1.878  1.00  0.00           O  
HETATM   33  C25 UNL     1      -2.735   0.132   0.290  1.00  0.00           C  
HETATM   34  O5  UNL     1      -2.016  -0.571  -0.510  1.00  0.00           O  
HETATM   35  N4  UNL     1      -4.026   0.607  -0.191  1.00  0.00           N  
HETATM   36  C26 UNL     1      -4.913   1.354   0.648  1.00  0.00           C  
HETATM   37  S2  UNL     1      -6.272   1.806  -0.505  1.00  0.00           S  
HETATM   38  C27 UNL     1      -5.306   1.460  -2.040  1.00  0.00           C  
HETATM   39  C28 UNL     1      -6.250   1.125  -3.126  1.00  0.00           C  
HETATM   40  C29 UNL     1      -4.443   2.642  -2.386  1.00  0.00           C  
HETATM   41  C30 UNL     1      -4.482   0.339  -1.531  1.00  0.00           C  
HETATM   42  C31 UNL     1      -5.133  -0.989  -1.593  1.00  0.00           C  
HETATM   43  O6  UNL     1      -5.464  -1.431  -2.724  1.00  0.00           O  
HETATM   44  N5  UNL     1      -5.407  -1.789  -0.473  1.00  0.00           N  
HETATM   45  C32 UNL     1      -6.031  -3.081  -0.474  1.00  0.00           C  
HETATM   46  C33 UNL     1      -6.171  -3.542   0.968  1.00  0.00           C  
HETATM   47  C34 UNL     1      -7.374  -3.106  -1.117  1.00  0.00           C  
HETATM   48  C35 UNL     1      -5.145  -4.130  -1.137  1.00  0.00           C  
HETATM   49  H1  UNL     1       1.925   1.951  -4.823  1.00  0.00           H  
HETATM   50  H2  UNL     1       0.950   0.442  -4.479  1.00  0.00           H  
HETATM   51  H3  UNL     1       2.616   0.288  -5.225  1.00  0.00           H  
HETATM   52  H4  UNL     1       0.941   1.815  -1.706  1.00  0.00           H  
HETATM   53  H5  UNL     1       0.791  -0.025  -1.766  1.00  0.00           H  
HETATM   54  H6  UNL     1       2.787   1.753  -0.235  1.00  0.00           H  
HETATM   55  H7  UNL     1       2.477  -1.259  -0.227  1.00  0.00           H  
HETATM   56  H8  UNL     1       5.039  -2.033  -0.728  1.00  0.00           H  
HETATM   57  H9  UNL     1       4.645  -2.114   1.001  1.00  0.00           H  
HETATM   58  H10 UNL     1       5.907  -3.836   0.208  1.00  0.00           H  
HETATM   59  H11 UNL     1       7.467  -5.735   0.388  1.00  0.00           H  
HETATM   60  H12 UNL     1       9.846  -5.380   0.936  1.00  0.00           H  
HETATM   61  H13 UNL     1      11.552  -3.882   1.440  1.00  0.00           H  
HETATM   62  H14 UNL     1      10.893   0.306   1.651  1.00  0.00           H  
HETATM   63  H15 UNL     1       8.505  -0.090   1.093  1.00  0.00           H  
HETATM   64  H16 UNL     1      -0.526   1.733  -0.348  1.00  0.00           H  
HETATM   65  H17 UNL     1      -0.615   1.412   2.623  1.00  0.00           H  
HETATM   66  H18 UNL     1      -2.327   3.122   0.707  1.00  0.00           H  
HETATM   67  H19 UNL     1      -2.581   2.973   2.500  1.00  0.00           H  
HETATM   68  H20 UNL     1      -0.359   4.405  -0.065  1.00  0.00           H  
HETATM   69  H21 UNL     1       1.264   6.167   0.497  1.00  0.00           H  
HETATM   70  H22 UNL     1       1.714   6.747   2.867  1.00  0.00           H  
HETATM   71  H23 UNL     1       0.553   5.578   4.629  1.00  0.00           H  
HETATM   72  H24 UNL     1      -1.074   3.808   4.069  1.00  0.00           H  
HETATM   73  H25 UNL     1      -2.879   0.429   2.450  1.00  0.00           H  
HETATM   74  H26 UNL     1      -0.770  -0.777   1.034  1.00  0.00           H  
HETATM   75  H27 UNL     1      -5.324   0.740   1.486  1.00  0.00           H  
HETATM   76  H28 UNL     1      -4.504   2.307   0.998  1.00  0.00           H  
HETATM   77  H29 UNL     1      -5.760   0.540  -3.942  1.00  0.00           H  
HETATM   78  H30 UNL     1      -6.542   2.092  -3.634  1.00  0.00           H  
HETATM   79  H31 UNL     1      -7.197   0.675  -2.797  1.00  0.00           H  
HETATM   80  H32 UNL     1      -4.153   3.108  -1.403  1.00  0.00           H  
HETATM   81  H33 UNL     1      -3.499   2.289  -2.844  1.00  0.00           H  
HETATM   82  H34 UNL     1      -4.988   3.363  -3.023  1.00  0.00           H  
HETATM   83  H35 UNL     1      -3.571   0.286  -2.184  1.00  0.00           H  
HETATM   84  H36 UNL     1      -5.119  -1.388   0.449  1.00  0.00           H  
HETATM   85  H37 UNL     1      -7.122  -3.079   1.360  1.00  0.00           H  
HETATM   86  H38 UNL     1      -6.277  -4.641   1.057  1.00  0.00           H  
HETATM   87  H39 UNL     1      -5.373  -3.157   1.605  1.00  0.00           H  
HETATM   88  H40 UNL     1      -8.145  -3.278  -0.340  1.00  0.00           H  
HETATM   89  H41 UNL     1      -7.468  -3.939  -1.846  1.00  0.00           H  
HETATM   90  H42 UNL     1      -7.623  -2.121  -1.595  1.00  0.00           H  
HETATM   91  H43 UNL     1      -4.477  -4.618  -0.408  1.00  0.00           H  
HETATM   92  H44 UNL     1      -4.591  -3.721  -2.008  1.00  0.00           H  
HETATM   93  H45 UNL     1      -5.823  -4.918  -1.524  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3
CONECT    3    4   52   53
CONECT    4    5   20   54
CONECT    5    6   55
CONECT    6    7    7    8
CONECT    8    9   56   57
CONECT    9   10
CONECT   10   11   11   19
CONECT   11   12   58
CONECT   12   13   13   59
CONECT   13   14   60
CONECT   14   15   15   19
CONECT   15   16   61
CONECT   16   17   17
CONECT   17   18   62
CONECT   18   19   19   63
CONECT   20   21   21   22
CONECT   22   23   64
CONECT   23   24   31   65
CONECT   24   25   66   67
CONECT   25   26   26   30
CONECT   26   27   68
CONECT   27   28   28   69
CONECT   28   29   70
CONECT   29   30   30   71
CONECT   30   72
CONECT   31   32   33   73
CONECT   32   74
CONECT   33   34   34   35
CONECT   35   36   41
CONECT   36   37   75   76
CONECT   37   38
CONECT   38   39   40   41
CONECT   39   77   78   79
CONECT   40   80   81   82
CONECT   41   42   83
CONECT   42   43   43   44
CONECT   44   45   84
CONECT   45   46   47   48
CONECT   46   85   86   87
CONECT   47   88   89   90
CONECT   48   91   92   93
END

HMDB0253838
     RDKit          3D
Kynostatin 227
 93 96  0  0  0  0  0  0  0  0999 V2000
    1.9809    0.8723   -4.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    0.8612   -2.8754 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    0.8248   -1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225    0.8286   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673   -0.3215   -0.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528   -0.2274    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683    0.9040    0.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278   -1.4879    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826   -1.3000    0.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587   -2.3703    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9510   -3.6709    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8165   -4.7299    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1537   -4.5399    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5757   -3.2456    1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9034   -3.0219    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3148   -1.7640    1.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5325   -0.6949    1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1991   -0.9264    1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854   -2.1708    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935    0.9565    0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    0.6004    1.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    1.4333    0.6116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    1.5614    1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383    2.9003    1.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    3.9854    1.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    4.6600    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    5.6525    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997    5.9701    2.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437    5.3086    3.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    4.3232    3.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1872    0.3877    1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2873   -0.7203    1.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    0.1317    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159   -0.5705   -0.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261    0.6074   -0.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9132    1.3538    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2716    1.8058   -0.5050 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3056    1.4605   -2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2503    1.1250   -3.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4426    2.6421   -2.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821    0.3390   -1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334   -0.9889   -1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4642   -1.4308   -2.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4075   -1.7895   -0.4726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0308   -3.0814   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1714   -3.5423    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3738   -3.1060   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448   -4.1305   -1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248    1.9510   -4.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496    0.4419   -4.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156    0.2884   -5.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411    1.8149   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911   -0.0248   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871    1.7529   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769   -1.2595   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388   -2.0331   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455   -2.1137    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069   -3.8360    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4665   -5.7352    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8463   -5.3802    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5523   -3.8821    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8935    0.3064    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5049   -0.0896    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263    1.7329   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147    1.4123    2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273    3.1222    0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808    2.9726    2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    4.4047   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637    6.1667    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    6.7465    2.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    5.5782    4.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    3.8079    4.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788    0.4294    2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -0.7771    1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3240    0.7396    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036    2.3066    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7598    0.5398   -3.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5417    2.0916   -3.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1969    0.6753   -2.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534    3.1078   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    2.2887   -2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9885    3.3634   -3.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    0.2856   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192   -1.3881    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1223   -3.0791    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773   -4.6406    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3734   -3.1570    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1450   -3.2779   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4677   -3.9395   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6225   -2.1213   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4775   -4.6176   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5910   -3.7210   -2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8232   -4.9182   -1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Tert-butyl-3-{2-hydroxy-3-[(1-hydroxy-2-{[1-hydroxy-2-(isoquinolin-5-yloxy)ethylidene]amino}-3-(methylsulfanyl)propylidene)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazolidine-4-carboximidate	Generator
N-Tert-butyl-3-{2-hydroxy-3-[(1-hydroxy-2-{[1-hydroxy-2-(isoquinolin-5-yloxy)ethylidene]amino}-3-(methylsulphanyl)propylidene)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazolidine-4-carboximidate	Generator
N-Tert-butyl-3-{2-hydroxy-3-[(1-hydroxy-2-{[1-hydroxy-2-(isoquinolin-5-yloxy)ethylidene]amino}-3-(methylsulphanyl)propylidene)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazolidine-4-carboximidic acid	Generator

Chemical Formula

C₃₅H₄₅N₅O₆S₂

Average Molecular Weight

695.89

Monoisotopic Molecular Weight

695.281126537

IUPAC Name

N-tert-butyl-3-(2-hydroxy-3-{2-[2-(isoquinolin-5-yloxy)acetamido]-3-(methylsulfanyl)propanamido}-4-phenylbutanoyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

Traditional Name

N-tert-butyl-3-(2-hydroxy-3-{2-[2-(isoquinolin-5-yloxy)acetamido]-3-(methylsulfanyl)propanamido}-4-phenylbutanoyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

CAS Registry Number

Not Available

SMILES

CSCC(NC(=O)COC1=CC=CC2=C1C=CN=C2)C(=O)NC(CC1=CC=CC=C1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NC(C)(C)C

InChI Identifier

InChI=1S/C35H45N5O6S2/c1-34(2,3)39-32(44)30-35(4,5)48-21-40(30)33(45)29(42)25(17-22-11-8-7-9-12-22)38-31(43)26(20-47-6)37-28(41)19-46-27-14-10-13-23-18-36-16-15-24(23)27/h7-16,18,25-26,29-30,42H,17,19-21H2,1-6H3,(H,37,41)(H,38,43)(H,39,44)

InChI Key

AHWCYDXQIXZVRK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
N-acyl-alpha amino acid or derivatives
Cysteine or derivatives
Alpha-amino acid amide
Beta amino acid or derivatives
Isoquinoline
Amphetamine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Alkyl aryl ether
Benzenoid
Pyridine
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Thiazolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Azacycle
Organoheterocyclic compound
Dialkylthioether
Sulfenyl compound
Hemithioaminal
Thioether
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	2.82	ALOGPS
logP	2.17	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	11.8	ChemAxon
pKa (Strongest Basic)	4.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.96 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	187.72 m³·mol⁻¹	ChemAxon
Polarizability	74.55 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	246.151	30932474
DeepCCS	[M-H]-	244.326	30932474
DeepCCS	[M-2H]-	277.568	30932474
DeepCCS	[M+Na]+	251.757	30932474
AllCCS	[M+H]+	261.3	32859911
AllCCS	[M+H-H2O]+	260.9	32859911
AllCCS	[M+NH4]+	261.5	32859911
AllCCS	[M+Na]+	261.6	32859911
AllCCS	[M-H]-	219.5	32859911
AllCCS	[M+Na-2H]-	222.8	32859911
AllCCS	[M+HCOO]-	226.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kynostatin 227	CSCC(NC(=O)COC1=CC=CC2=C1C=CN=C2)C(=O)NC(CC1=CC=CC=C1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NC(C)(C)C	5794.4	Standard polar	33892256
Kynostatin 227	CSCC(NC(=O)COC1=CC=CC2=C1C=CN=C2)C(=O)NC(CC1=CC=CC=C1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NC(C)(C)C	3851.4	Standard non polar	33892256
Kynostatin 227	CSCC(NC(=O)COC1=CC=CC2=C1C=CN=C2)C(=O)NC(CC1=CC=CC=C1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NC(C)(C)C	5191.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kynostatin 227,2TMS,isomer #1	CSCC(C(=O)NC(CC1=CC=CC=C1)C(O[Si](C)(C)C)C(=O)N1CSC(C)(C)C1C(=O)NC(C)(C)C)N(C(=O)COC1=CC=CC2=CN=CC=C12)[Si](C)(C)C	5040.2	Semi standard non polar	33892256
Kynostatin 227,2TMS,isomer #1	CSCC(C(=O)NC(CC1=CC=CC=C1)C(O[Si](C)(C)C)C(=O)N1CSC(C)(C)C1C(=O)NC(C)(C)C)N(C(=O)COC1=CC=CC2=CN=CC=C12)[Si](C)(C)C	4640.0	Standard non polar	33892256
Kynostatin 227,2TMS,isomer #1	CSCC(C(=O)NC(CC1=CC=CC=C1)C(O[Si](C)(C)C)C(=O)N1CSC(C)(C)C1C(=O)NC(C)(C)C)N(C(=O)COC1=CC=CC2=CN=CC=C12)[Si](C)(C)C	6642.7	Standard polar	33892256
Kynostatin 227,2TMS,isomer #2	CSCC(NC(=O)COC1=CC=CC2=CN=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(O[Si](C)(C)C)C(=O)N1CSC(C)(C)C1C(=O)NC(C)(C)C)[Si](C)(C)C	5076.5	Semi standard non polar	33892256
Kynostatin 227,2TMS,isomer #2	CSCC(NC(=O)COC1=CC=CC2=CN=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(O[Si](C)(C)C)C(=O)N1CSC(C)(C)C1C(=O)NC(C)(C)C)[Si](C)(C)C	4590.9	Standard non polar	33892256
Kynostatin 227,2TMS,isomer #2	CSCC(NC(=O)COC1=CC=CC2=CN=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(O[Si](C)(C)C)C(=O)N1CSC(C)(C)C1C(=O)NC(C)(C)C)[Si](C)(C)C	6626.9	Standard polar	33892256
Kynostatin 227,2TMS,isomer #3	CSCC(NC(=O)COC1=CC=CC2=CN=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(O[Si](C)(C)C)C(=O)N1CSC(C)(C)C1C(=O)N(C(C)(C)C)[Si](C)(C)C	5104.2	Semi standard non polar	33892256
Kynostatin 227,2TMS,isomer #3	CSCC(NC(=O)COC1=CC=CC2=CN=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(O[Si](C)(C)C)C(=O)N1CSC(C)(C)C1C(=O)N(C(C)(C)C)[Si](C)(C)C	4659.5	Standard non polar	33892256
Kynostatin 227,2TMS,isomer #3	CSCC(NC(=O)COC1=CC=CC2=CN=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(O[Si](C)(C)C)C(=O)N1CSC(C)(C)C1C(=O)N(C(C)(C)C)[Si](C)(C)C	6585.2	Standard polar	33892256
Kynostatin 227,2TMS,isomer #4	CSCC(C(=O)N(C(CC1=CC=CC=C1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NC(C)(C)C)[Si](C)(C)C)N(C(=O)COC1=CC=CC2=CN=CC=C12)[Si](C)(C)C	4989.5	Semi standard non polar	33892256
Kynostatin 227,2TMS,isomer #4	CSCC(C(=O)N(C(CC1=CC=CC=C1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NC(C)(C)C)[Si](C)(C)C)N(C(=O)COC1=CC=CC2=CN=CC=C12)[Si](C)(C)C	4698.2	Standard non polar	33892256
Kynostatin 227,2TMS,isomer #4	CSCC(C(=O)N(C(CC1=CC=CC=C1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NC(C)(C)C)[Si](C)(C)C)N(C(=O)COC1=CC=CC2=CN=CC=C12)[Si](C)(C)C	6708.1	Standard polar	33892256
Kynostatin 227,2TMS,isomer #5	CSCC(C(=O)NC(CC1=CC=CC=C1)C(O)C(=O)N1CSC(C)(C)C1C(=O)N(C(C)(C)C)[Si](C)(C)C)N(C(=O)COC1=CC=CC2=CN=CC=C12)[Si](C)(C)C	5062.8	Semi standard non polar	33892256
Kynostatin 227,2TMS,isomer #5	CSCC(C(=O)NC(CC1=CC=CC=C1)C(O)C(=O)N1CSC(C)(C)C1C(=O)N(C(C)(C)C)[Si](C)(C)C)N(C(=O)COC1=CC=CC2=CN=CC=C12)[Si](C)(C)C	4786.9	Standard non polar	33892256
Kynostatin 227,2TMS,isomer #5	CSCC(C(=O)NC(CC1=CC=CC=C1)C(O)C(=O)N1CSC(C)(C)C1C(=O)N(C(C)(C)C)[Si](C)(C)C)N(C(=O)COC1=CC=CC2=CN=CC=C12)[Si](C)(C)C	6678.8	Standard polar	33892256
Kynostatin 227,2TMS,isomer #6	CSCC(NC(=O)COC1=CC=CC2=CN=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(O)C(=O)N1CSC(C)(C)C1C(=O)N(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5074.5	Semi standard non polar	33892256
Kynostatin 227,2TMS,isomer #6	CSCC(NC(=O)COC1=CC=CC2=CN=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(O)C(=O)N1CSC(C)(C)C1C(=O)N(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4731.8	Standard non polar	33892256
Kynostatin 227,2TMS,isomer #6	CSCC(NC(=O)COC1=CC=CC2=CN=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(O)C(=O)N1CSC(C)(C)C1C(=O)N(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6655.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kynostatin 227 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kynostatin 227 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kynostatin 227 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kynostatin 227 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kynostatin 227 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kynostatin 227 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kynostatin 227 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kynostatin 227 GC-MS (TBDMS_1_4) - 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 - Kynostatin 227 10V, Positive-QTOF	splash10-0002-0100119000-303b54eb4061ac01b2fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kynostatin 227 20V, Positive-QTOF	splash10-052g-2951504000-eb6761f8c85d73872c7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kynostatin 227 40V, Positive-QTOF	splash10-0537-4900100000-9415c26b924c1298d0d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kynostatin 227 10V, Negative-QTOF	splash10-00ke-0591075000-c52fbcfdf8f30e7edf33	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kynostatin 227 20V, Negative-QTOF	splash10-0005-6021291000-c29273cdfc41682cd268	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kynostatin 227 40V, Negative-QTOF	splash10-004l-1960120000-577396c3f3cb8ec18fe5	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

10633598

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21885680

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 Kynostatin 227 (HMDB0253838)

MOL for HMDB0253838 (Kynostatin 227)

3D MOL for HMDB0253838 (Kynostatin 227)

3D SDF for HMDB0253838 (Kynostatin 227)

3D-SDF for HMDB0253838 (Kynostatin 227)

PDB for HMDB0253838 (Kynostatin 227)

3D PDB for HMDB0253838 (Kynostatin 227)

SMILES for HMDB0253838 (Kynostatin 227)

INCHI for HMDB0253838 (Kynostatin 227)

Structure for HMDB0253838 (Kynostatin 227)

3D Structure for HMDB0253838 (Kynostatin 227)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra