MiMeDB: Showing metabocard for WIN 68577 (MMDBc0017404)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 07:47:39 UTC

Update Date

2022-08-31 06:42:24 UTC

Metabolite ID

MMDBc0017404

Metabolite Identification

Common Name

WIN 68577

Description

Win 68577 belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Win 68577.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152109472D          

 58 62  0  0  1  0            999 V2000
    5.7514   -0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1664   -0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -8.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192   -7.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380   -4.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -7.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -7.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -3.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2311   -7.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419   -7.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3622   -8.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730   -7.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852   -4.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -6.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -5.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032   -6.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520   -1.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5403   -3.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014   -1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8710   -6.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416   -6.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331   -8.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144   -6.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480   -6.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -5.5446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7441   -3.4417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1971   -6.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -1.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5484   -4.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2865   -1.9331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9691   -5.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7400   -6.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946   -2.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9366   -2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -6.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -4.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015   -5.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167   -2.6251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8217   -3.2580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -5.9494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9461   -5.5982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216   -2.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381   -4.9079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -4.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2641   -9.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419   -6.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899   -0.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669   -4.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3799   -5.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232   -2.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7016   -2.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4602   -7.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -5.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881   -6.2844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   -2.8177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365   -1.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090   -5.2017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1001   -6.5370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20  9  2  0  0  0  0
 20 10  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  2  0  0  0  0
 22 11  2  0  0  0  0
 22 12  1  0  0  0  0
 23  6  2  0  0  0  0
 23 21  1  0  0  0  0
 24  7  2  0  0  0  0
 24 23  1  0  0  0  0
 25 14  1  1  0  0  0
 26  8  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  1  0  0  0
 32 20  1  0  0  0  0
 31 32  1  1  0  0  0
 33 26  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 25  1  0  0  0  0
 37 15  1  0  0  0  0
 37 24  1  0  0  0  0
 38 17  1  4  0  0  0
 38 33  2  0  0  0  0
 39 18  1  4  0  0  0
 39 34  2  0  0  0  0
 40 16  1  4  0  0  0
 40 35  2  0  0  0  0
 41 25  1  0  0  0  0
 41 27  2  0  0  0  0
 42 28  2  0  0  0  0
 42 30  1  0  0  0  0
 43 29  2  0  0  0  0
 43 31  1  0  0  0  0
 44 13  1  0  0  0  0
 44 26  1  0  0  0  0
 44 36  1  0  0  0  0
 45 22  1  0  0  0  0
 27 46  1  4  0  0  0
 28 47  1  4  0  0  0
 29 48  1  4  0  0  0
 49 32  1  0  0  0  0
 50 33  1  0  0  0  0
 51 34  1  0  0  0  0
 52 35  1  0  0  0  0
 53 36  2  0  0  0  0
 25 54  1  6  0  0  0
 26 55  1  6  0  0  0
 30 56  1  6  0  0  0
 31 57  1  6  0  0  0
 58 32  1  0  0  0  0
M  END


  Mrv1652305152109472D          

 58 62  0  0  1  0            999 V2000
    5.7514   -0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1664   -0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -8.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192   -7.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380   -4.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -7.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -7.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -3.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2311   -7.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419   -7.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3622   -8.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730   -7.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852   -4.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -6.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -5.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032   -6.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520   -1.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5403   -3.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014   -1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8710   -6.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416   -6.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331   -8.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144   -6.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480   -6.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -5.5446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7441   -3.4417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1971   -6.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -1.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5484   -4.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2865   -1.9331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9691   -5.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7400   -6.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946   -2.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9366   -2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -6.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -4.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015   -5.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167   -2.6251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8217   -3.2580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -5.9494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9461   -5.5982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216   -2.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381   -4.9079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -4.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2641   -9.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419   -6.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899   -0.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669   -4.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3799   -5.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232   -2.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7016   -2.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4602   -7.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -5.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881   -6.2844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   -2.8177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365   -1.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090   -5.2017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1001   -6.5370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20  9  2  0  0  0  0
 20 10  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  2  0  0  0  0
 22 11  2  0  0  0  0
 22 12  1  0  0  0  0
 23  6  2  0  0  0  0
 23 21  1  0  0  0  0
 24  7  2  0  0  0  0
 24 23  1  0  0  0  0
 25 14  1  1  0  0  0
 26  8  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  1  0  0  0
 32 20  1  0  0  0  0
 31 32  1  1  0  0  0
 33 26  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 25  1  0  0  0  0
 37 15  1  0  0  0  0
 37 24  1  0  0  0  0
 38 17  1  4  0  0  0
 38 33  2  0  0  0  0
 39 18  1  4  0  0  0
 39 34  2  0  0  0  0
 40 16  1  4  0  0  0
 40 35  2  0  0  0  0
 41 25  1  0  0  0  0
 41 27  2  0  0  0  0
 42 28  2  0  0  0  0
 42 30  1  0  0  0  0
 43 29  2  0  0  0  0
 43 31  1  0  0  0  0
 44 13  1  0  0  0  0
 44 26  1  0  0  0  0
 44 36  1  0  0  0  0
 45 22  1  0  0  0  0
 27 46  1  4  0  0  0
 28 47  1  4  0  0  0
 29 48  1  4  0  0  0
 49 32  1  0  0  0  0
 50 33  1  0  0  0  0
 51 34  1  0  0  0  0
 52 35  1  0  0  0  0
 53 36  2  0  0  0  0
 25 54  1  6  0  0  0
 26 55  1  6  0  0  0
 30 56  1  6  0  0  0
 31 57  1  6  0  0  0
 58 32  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0017404

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(O)(C1=CC=C(O)C=C1)[C@]1([H])N=C(O)CN=C(O)[C@@]([H])(N=C(O)CN=C(O)[C@]2([H])CCCN2C(=O)[C@]([H])(CC2=CNC3=CC=CC=C23)N=C(O)CN=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H44N8O9/c1-19(2)30-34(51)39-18-29(48)43-31(32(49)20-9-11-22(45)12-10-20)35(52)40-16-27(46)41-25(14-21-15-37-24-7-4-3-6-23(21)24)36(53)44-13-5-8-26(44)33(50)38-17-28(47)42-30/h3-4,6-7,9-12,15,19,25-26,30-32,37,45,49H,5,8,13-14,16-18H2,1-2H3,(H,38,50)(H,39,51)(H,40,52)(H,41,46)(H,42,47)(H,43,48)/t25-,26-,30-,31-,32?/m0/s1

> <INCHI_KEY>
SYBLQDYULNRQHI-ZTRORRTFSA-N

> <FORMULA>
C36H44N8O9

> <MOLECULAR_WEIGHT>
732.795

> <EXACT_MASS>
732.323125029

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
74.3231141485256

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,12S,18S,23aS)-1,4,7,10,13,16-hexahydroxy-12-[hydroxy(4-hydroxyphenyl)methyl]-18-[(1H-indol-3-yl)methyl]-6-(propan-2-yl)-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.4662957177407683

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.412823038045463

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8642778073069

> <JCHEM_PKA_STRONGEST_BASIC>
1.8408312264856914

> <JCHEM_POLAR_SURFACE_AREA>
272.0999999999999

> <JCHEM_REFRACTIVITY>
190.92790000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,12S,18S,23aS)-1,4,7,10,13,16-hexahydroxy-12-[hydroxy(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-6-isopropyl-3H,6H,9H,12H,15H,18H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      10.736  -1.135   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.377  -1.507   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.467 -15.194   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.036 -14.624   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.618  -8.411   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.675 -14.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.186 -13.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.648  -6.871   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.498 -13.723   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.132 -13.299   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.743 -15.243   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.376 -14.820   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.639  -8.871   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.974 -11.631   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.615 -10.229   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.339 -12.245   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.750  -3.424   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.075  -6.838   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.949  -2.083   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.693 -12.751   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.438 -11.531   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.182 -15.792   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.454 -12.716   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.023 -12.146   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.829 -10.350   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.122  -6.425   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.835 -11.917   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.248  -3.067   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.090  -8.378   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.735  -3.608   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.009 -10.682   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.448 -11.230   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.777  -5.030   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.948  -4.557   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.815 -11.654   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.147  -8.969   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       1.123 -10.609   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       7.311  -4.900   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      12.734  -6.082   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      10.375 -11.106   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       7.366 -10.450   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      10.307  -4.185   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      12.764  -9.161   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0       6.002  -7.688   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      15.426 -17.312   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.798 -13.056   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.688  -1.591   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      15.432  -9.135   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      15.642 -10.258   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.897  -3.767   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      14.376  -3.980   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      12.059 -13.174   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       3.655  -9.349   0.000  0.00  0.00           O+0
HETATM   54  H   UNK     0       6.511 -11.731   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.115  -5.260   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      10.521  -2.660   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      14.203  -9.710   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      13.254 -12.202   0.000  0.00  0.00           H+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    8   13                                                       
CONECT    6    3   23                                                       
CONECT    7    4   24                                                       
CONECT    8    5   26                                                       
CONECT    9   11   20                                                       
CONECT   10   12   20                                                       
CONECT   11    9   22                                                       
CONECT   12   10   22                                                       
CONECT   13    5   44                                                       
CONECT   14   21   25                                                       
CONECT   15   21   37                                                       
CONECT   16   27   40                                                       
CONECT   17   28   38                                                       
CONECT   18   29   39                                                       
CONECT   19    1    2   30                                                  
CONECT   20    9   10   32                                                  
CONECT   21   14   15   23                                                  
CONECT   22   11   12   45                                                  
CONECT   23    6   21   24                                                  
CONECT   24    7   23   37                                                  
CONECT   25   14   36   41   54                                             
CONECT   26    8   33   44   55                                             
CONECT   27   16   41   46                                                  
CONECT   28   17   42   47                                                  
CONECT   29   18   43   48                                                  
CONECT   30   19   34   42   56                                             
CONECT   31   32   35   43   57                                             
CONECT   32   20   31   49   58                                             
CONECT   33   26   38   50                                                  
CONECT   34   30   39   51                                                  
CONECT   35   31   40   52                                                  
CONECT   36   25   44   53                                                  
CONECT   37   15   24                                                       
CONECT   38   17   33                                                       
CONECT   39   18   34                                                       
CONECT   40   16   35                                                       
CONECT   41   25   27                                                       
CONECT   42   28   30                                                       
CONECT   43   29   31                                                       
CONECT   44   13   26   36                                                  
CONECT   45   22                                                            
CONECT   46   27                                                            
CONECT   47   28                                                            
CONECT   48   29                                                            
CONECT   49   32                                                            
CONECT   50   33                                                            
CONECT   51   34                                                            
CONECT   52   35                                                            
CONECT   53   36                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   30                                                            
CONECT   57   31                                                            
CONECT   58   32                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  124    0
END

Synonyms

Not Available

Molecular Formula

C₃₆H₄₄N₈O₉

Average Mass

732.795

Monoisotopic Mass

732.323125029

IUPAC Name

(6S,12S,18S,23aS)-1,4,7,10,13,16-hexahydroxy-12-[hydroxy(4-hydroxyphenyl)methyl]-18-[(1H-indol-3-yl)methyl]-6-(propan-2-yl)-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one

Traditional Name

(6S,12S,18S,23aS)-1,4,7,10,13,16-hexahydroxy-12-[hydroxy(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-6-isopropyl-3H,6H,9H,12H,15H,18H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one

CAS Registry Number

Not Available

SMILES

[H]C(O)(C1=CC=C(O)C=C1)[C@]1([H])N=C(O)CN=C(O)[C@@]([H])(N=C(O)CN=C(O)[C@]2([H])CCCN2C(=O)[C@]([H])(CC2=CNC3=CC=CC=C23)N=C(O)CN=C1O)C(C)C

InChI Identifier

InChI=1S/C36H44N8O9/c1-19(2)30-34(51)39-18-29(48)43-31(32(49)20-9-11-22(45)12-10-20)35(52)40-16-27(46)41-25(14-21-15-37-24-7-4-3-6-23(21)24)36(53)44-13-5-8-26(44)33(50)38-17-28(47)42-30/h3-4,6-7,9-12,15,19,25-26,30-32,37,45,49H,5,8,13-14,16-18H2,1-2H3,(H,38,50)(H,39,51)(H,40,52)(H,41,46)(H,42,47)(H,43,48)/t25-,26-,30-,31-,32?/m0/s1

InChI Key

SYBLQDYULNRQHI-ZTRORRTFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrole
Pyrrolidine
Carboxamide group
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organooxygen compound
Aromatic alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.079 g/L	ALOGPS
logP	1.78	ALOGPS
logP	2.47	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	1.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	272.1 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	190.93 m³·mol⁻¹	ChemAxon
Polarizability	74.32 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8137596

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9961991

PDB ID

Not Available

ChEBI ID

183420

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for WIN 68577 (MMDBc0017404)

MOL for #<Metabolite:0x00007f4704bffc28>

3D MOL for #<Metabolite:0x00007f4704bffc28>

3D SDF for #<Metabolite:0x00007f4704bffc28>

3D-SDF for #<Metabolite:0x00007f4704bffc28>

PDB for #<Metabolite:0x00007f4704bffc28>

3D PDB for #<Metabolite:0x00007f4704bffc28>

SMILES for #<Metabolite:0x00007f4704bffc28>

INCHI for #<Metabolite:0x00007f4704bffc28>

Structure for #<Metabolite:0x00007f4704bffc28>

3D Structure for #<Metabolite:0x00007f4704bffc28>