NP-MRD: Showing NP-Card for YM-202204 (NP0004548)

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Record Information

Version

2.0

Created at

2020-12-09 02:00:48 UTC

Updated at

2021-07-15 16:49:29 UTC

NP-MRD ID

NP0004548

Secondary Accession Numbers

None

Natural Product Identification

Common Name

YM-202204

Provided By

NPAtlas

Description

YM-202204 is found in Phoma and Phoma sp. Q60596. YM-202204 was first documented in 2002 (PMID: 12617512). Based on a literature review very few articles have been published on 6-[(4E,6E,12E,14E)-3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2H-pyran-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117533D          

104105  0  0  0  0            999 V2000
   11.0038    1.6778    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1481    0.9155   -0.8809 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1660   -0.5549   -0.6921 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3254   -1.0595    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424   -1.2990   -1.9804 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8901   -0.9959   -2.8241 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9957   -1.8407   -4.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7212   -1.3097   -2.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7470   -0.5282   -1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7682    0.9017   -2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5595   -0.9814   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6850   -0.1020   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739   -0.3326    0.3029 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4181    0.2303    1.7441 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8031    1.6590    1.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    0.0708    2.0993 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5471   -1.2075    1.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438    1.2236    1.7859 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1156    1.7104    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648    0.7950    2.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230    0.8432    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    1.3676    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    0.2971    2.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848    0.2954    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534   -0.1655    1.7345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2186   -0.2418    3.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0661    0.9329    1.1930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6883    1.0623   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5017    0.6481    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3921    0.8492    2.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7237    0.5426    2.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6116    0.7635    3.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2060    0.0277    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6729   -0.0843    0.6092 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9162    0.6928   -0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4620   -0.0462   -1.5580 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5520    0.5703   -2.9231 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -12.8985   -0.4424   -1.1394 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.6556   -1.4468   -0.0167 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.4462   -1.1368    1.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1795   -1.4603    0.3706 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2410   -2.0576    1.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2469   -0.1597   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5965   -0.6364   -1.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0112    0.1439    0.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9248    1.6340    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1813    2.7397    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6753    1.2959    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1555    1.2611   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    1.2656   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2498   -0.8738   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8207   -0.2550    0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0219   -1.8313    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0752   -1.5078   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0556   -0.9978   -2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2146   -2.3900   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9445    0.0650   -3.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6165   -1.2675   -4.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4398   -2.7603   -3.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0445   -2.0587   -4.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6263   -2.3582   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    1.1022   -2.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9172    1.6078   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002    1.0912   -2.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4411   -2.0175   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428    0.9643   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -1.5115    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765   -0.2062   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741   -0.4064    2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510    1.7515    2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3476    1.9825    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024    2.4045    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    0.1494    3.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391   -1.4555    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148    2.0377    2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820    1.9796    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936    2.7503    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    1.0648   -0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308    0.3487    3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404    0.5618   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    1.9686    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549    2.1774   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7364    0.6358    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245   -1.1115    1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930   -1.1679    3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8315    1.8350    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370    1.3994   -0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205    0.1114   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671    1.8600   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0500    1.2387    3.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1943    0.4618    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9695   -1.0565   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5022    0.7474   -3.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9776   -0.1699   -3.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0433    2.2284   -3.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4441   -3.0099    1.5807 H   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  1 47  1  0  0  0  0
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  2 50  1  0  0  0  0
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M  END

     RDKit          3D

104105  0  0  0  0  0  0  0  0999 V2000
   11.0038    1.6778    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1481    0.9155   -0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1660   -0.5549   -0.6921 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3254   -1.0595    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424   -1.2990   -1.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8901   -0.9959   -2.8241 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9957   -1.8407   -4.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7212   -1.3097   -2.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7470   -0.5282   -1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5595   -0.9814   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117533D          

104105  0  0  0  0            999 V2000
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 43104  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004548

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)OC(=C1[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])[C@@]1([H])O[C@]([H])(C([H])([H])O[H])C([H])([H])[C@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O9/c1-9-21(2)15-24(5)16-22(3)11-10-12-25(6)34(42)26(7)17-23(4)13-14-29(39)27(8)32-19-30(40)33(37(44)46-32)36-35(43)31(41)18-28(20-38)45-36/h10-11,13-14,16-17,19,21,24-29,31,34-36,38-43H,9,12,15,18,20H2,1-8H3/b11-10+,14-13+,22-16+,23-17+/t21-,24+,25+,26-,27+,28-,29+,31-,34-,35-,36+/m0/s1

> <INCHI_KEY>
YGLKXOYPYOHGNS-YKCFUFIQSA-N

> <FORMULA>
C37H58O9

> <MOLECULAR_WEIGHT>
646.862

> <EXACT_MASS>
646.408083448

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
76.72017883177386

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2R,3R,4E,6E,8S,10R,12E,14E,16R,18S)-3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl]-3-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2H-pyran-2-one

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.576393947000001

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.1207269781948

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.078284154294906

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7322035232673428

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
186.51360000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2R,3R,4E,6E,8S,10R,12E,14E,16R,18S)-3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl]-3-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104105  0  0  0  0  0  0  0  0999 V2000
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 14 70  1  1
 15 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  1
 17 75  1  0
 18 76  1  1
 19 77  1  0
 19 78  1  0
 19 79  1  0
 20 80  1  0
 22 81  1  0
 22 82  1  0
 22 83  1  0
 23 84  1  0
 24 85  1  0
 25 86  1  6
 26 87  1  0
 27 88  1  1
 28 89  1  0
 28 90  1  0
 28 91  1  0
 30 92  1  0
 32 93  1  0
 34 94  1  1
 36 95  1  6
 37 96  1  0
 37 97  1  0
 38 98  1  0
 39 99  1  0
 39100  1  0
 40101  1  6
 41102  1  0
 42103  1  6
 43104  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      11.004   1.678   0.424  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.148   0.916  -0.881  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.166  -0.555  -0.692  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.325  -1.060   0.134  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.142  -1.299  -1.980  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.890  -0.996  -2.824  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.996  -1.841  -4.086  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.721  -1.310  -2.005  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.747  -0.528  -1.616  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.768   0.902  -2.046  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.559  -0.981  -0.853  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.685  -0.102  -0.435  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.474  -0.333   0.303  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.418   0.230   1.744  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.803   1.659   1.860  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.908   0.071   2.099  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.547  -1.208   1.954  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.044   1.224   1.786  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.116   1.710   0.395  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.665   0.795   2.128  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.423   0.843   1.456  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.602   1.368   0.125  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.703   0.297   2.073  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.785   0.295   1.375  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.153  -0.166   1.734  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.219  -0.242   3.126  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.066   0.933   1.193  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.688   1.062  -0.303  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.502   0.648   1.175  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.392   0.849   2.195  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.724   0.543   2.009  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.612   0.764   3.090  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.206   0.028   0.811  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.673  -0.084   0.609  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.916   0.693  -0.564  0.00  0.00           O+0
HETATM   36  C   UNK     0     -11.462  -0.046  -1.558  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.552   0.570  -2.923  0.00  0.00           C+0
HETATM   38  O   UNK     0     -12.287   1.718  -3.003  0.00  0.00           O+0
HETATM   39  C   UNK     0     -12.899  -0.442  -1.139  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.656  -1.447  -0.017  0.00  0.00           C+0
HETATM   41  O   UNK     0     -13.446  -1.137   1.095  0.00  0.00           O+0
HETATM   42  C   UNK     0     -11.180  -1.460   0.371  0.00  0.00           C+0
HETATM   43  O   UNK     0     -11.241  -2.058   1.706  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.247  -0.160  -0.177  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.597  -0.636  -1.319  0.00  0.00           O+0
HETATM   46  O   UNK     0      -7.011   0.144   0.045  0.00  0.00           O+0
HETATM   47  H   UNK     0       9.925   1.634   0.761  0.00  0.00           H+0
HETATM   48  H   UNK     0      11.181   2.740   0.215  0.00  0.00           H+0
HETATM   49  H   UNK     0      11.675   1.296   1.206  0.00  0.00           H+0
HETATM   50  H   UNK     0      12.155   1.261  -1.284  0.00  0.00           H+0
HETATM   51  H   UNK     0      10.400   1.266  -1.585  0.00  0.00           H+0
HETATM   52  H   UNK     0      10.250  -0.874  -0.058  0.00  0.00           H+0
HETATM   53  H   UNK     0      12.821  -0.255   0.743  0.00  0.00           H+0
HETATM   54  H   UNK     0      12.022  -1.831   0.861  0.00  0.00           H+0
HETATM   55  H   UNK     0      13.075  -1.508  -0.558  0.00  0.00           H+0
HETATM   56  H   UNK     0      12.056  -0.998  -2.548  0.00  0.00           H+0
HETATM   57  H   UNK     0      11.215  -2.390  -1.853  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.944   0.065  -3.082  0.00  0.00           H+0
HETATM   59  H   UNK     0       9.617  -1.268  -4.959  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.440  -2.760  -3.887  0.00  0.00           H+0
HETATM   61  H   UNK     0      11.044  -2.059  -4.258  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.626  -2.358  -1.639  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.710   1.102  -2.464  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.917   1.608  -1.230  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.400   1.091  -2.914  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.441  -2.018  -0.656  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.943   0.964  -0.677  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.475  -1.512   0.473  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.576  -0.206  -0.272  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.974  -0.406   2.379  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.651   1.752   2.642  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.348   1.982   0.923  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.102   2.405   2.134  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.002   0.149   3.293  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.939  -1.456   1.216  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.315   2.038   2.532  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.182   1.980   0.054  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.694   2.750   0.405  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.656   1.065  -0.314  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.531   0.349   3.167  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.940   0.562  -0.609  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.632   1.969   0.237  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.055   2.177  -0.312  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.729  -0.087   3.076  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.736   0.636   0.302  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.425  -1.111   1.312  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.393  -1.168   3.418  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.832   1.835   1.750  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.637   1.399  -0.829  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.321   0.111  -0.685  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.967   1.860  -0.475  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.050   1.239   3.177  0.00  0.00           H+0
HETATM   93  H   UNK     0      -9.257   1.102   3.965  0.00  0.00           H+0
HETATM   94  H   UNK     0     -11.194   0.462   1.400  0.00  0.00           H+0
HETATM   95  H   UNK     0     -10.970  -1.056  -1.668  0.00  0.00           H+0
HETATM   96  H   UNK     0     -10.502   0.747  -3.270  0.00  0.00           H+0
HETATM   97  H   UNK     0     -11.978  -0.170  -3.648  0.00  0.00           H+0
HETATM   98  H   UNK     0     -12.043   2.228  -3.843  0.00  0.00           H+0
HETATM   99  H   UNK     0     -13.392  -0.849  -2.022  0.00  0.00           H+0
HETATM  100  H   UNK     0     -13.410   0.431  -0.705  0.00  0.00           H+0
HETATM  101  H   UNK     0     -12.929  -2.441  -0.372  0.00  0.00           H+0
HETATM  102  H   UNK     0     -13.786  -0.214   1.036  0.00  0.00           H+0
HETATM  103  H   UNK     0     -10.568  -2.108  -0.176  0.00  0.00           H+0
HETATM  104  H   UNK     0     -11.444  -3.010   1.581  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3   50   51                                             
CONECT    3    2    4    5   52                                             
CONECT    4    3   53   54   55                                             
CONECT    5    3    6   56   57                                             
CONECT    6    5    7    8   58                                             
CONECT    7    6   59   60   61                                             
CONECT    8    6    9   62                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   63   64   65                                             
CONECT   11    9   12   66                                                  
CONECT   12   11   13   67                                                  
CONECT   13   12   14   68   69                                             
CONECT   14   13   15   16   70                                             
CONECT   15   14   71   72   73                                             
CONECT   16   14   17   18   74                                             
CONECT   17   16   75                                                       
CONECT   18   16   19   20   76                                             
CONECT   19   18   77   78   79                                             
CONECT   20   18   21   80                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   81   82   83                                             
CONECT   23   21   24   84                                                  
CONECT   24   23   25   85                                                  
CONECT   25   24   26   27   86                                             
CONECT   26   25   87                                                       
CONECT   27   25   28   29   88                                             
CONECT   28   27   89   90   91                                             
CONECT   29   27   30   46                                                  
CONECT   30   29   31   92                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   93                                                       
CONECT   33   31   34   44                                                  
CONECT   34   33   35   42   94                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   39   95                                             
CONECT   37   36   38   96   97                                             
CONECT   38   37   98                                                       
CONECT   39   36   40   99  100                                             
CONECT   40   39   41   42  101                                             
CONECT   41   40  102                                                       
CONECT   42   40   43   34  103                                             
CONECT   43   42  104                                                       
CONECT   44   33   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   29                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    2                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    7                                                            
CONECT   61    7                                                            
CONECT   62    8                                                            
CONECT   63   10                                                            
CONECT   64   10                                                            
CONECT   65   10                                                            
CONECT   66   11                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   15                                                            
CONECT   73   15                                                            
CONECT   74   16                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   19                                                            
CONECT   78   19                                                            
CONECT   79   19                                                            
CONECT   80   20                                                            
CONECT   81   22                                                            
CONECT   82   22                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   28                                                            
CONECT   91   28                                                            
CONECT   92   30                                                            
CONECT   93   32                                                            
CONECT   94   34                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   37                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   39                                                            
CONECT  101   40                                                            
CONECT  102   41                                                            
CONECT  103   42                                                            
CONECT  104   43                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  210    0
END

RDKit          3D

104105  0  0  0  0  0  0  0  0999 V2000
   11.0038    1.6778    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1481    0.9155   -0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1660   -0.5549   -0.6921 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3254   -1.0595    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424   -1.2990   -1.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8901   -0.9959   -2.8241 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9957   -1.8407   -4.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7212   -1.3097   -2.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7470   -0.5282   -1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7682    0.9017   -2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5595   -0.9814   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6850   -0.1020   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739   -0.3326    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181    0.2303    1.7441 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8031    1.6590    1.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    0.0708    2.0993 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5471   -1.2075    1.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438    1.2236    1.7859 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1156    1.7104    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648    0.7950    2.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230    0.8432    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    1.3676    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    0.2971    2.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848    0.2954    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534   -0.1655    1.7345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2186   -0.2418    3.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0661    0.9329    1.1930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6883    1.0623   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5017    0.6481    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3921    0.8492    2.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7237    0.5426    2.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6116    0.7635    3.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2060    0.0277    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6729   -0.0843    0.6092 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9162    0.6928   -0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4620   -0.0462   -1.5580 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5520    0.5703   -2.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2869    1.7178   -3.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8985   -0.4424   -1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6556   -1.4468   -0.0167 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.4462   -1.1368    1.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1795   -1.4603    0.3706 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2410   -2.0576    1.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2469   -0.1597   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5965   -0.6364   -1.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0112    0.1439    0.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9248    1.6340    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1813    2.7397    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6753    1.2959    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1555    1.2611   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₇H₅₈O₉

Average Mass

646.8620 Da

Monoisotopic Mass

646.40808 Da

IUPAC Name

6-[(2R,3R,4E,6E,8S,10R,12E,14E,16R,18S)-3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl]-3-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2H-pyran-2-one

Traditional Name

6-[(2R,3R,4E,6E,8S,10R,12E,14E,16R,18S)-3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl]-3-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one

CAS Registry Number

Not Available

SMILES

CCC(C)CC(C)\C=C(/C)\C=C\CC(C)C(O)C(C)\C=C(/C)\C=C\C(O)C(C)C1=CC(O)=C(C2OC(CO)CC(O)C2O)C(=O)O1

InChI Identifier

InChI=1S/C37H58O9/c1-9-21(2)15-24(5)16-22(3)11-10-12-25(6)34(42)26(7)17-23(4)13-14-29(39)27(8)32-19-30(40)33(37(44)46-32)36-35(43)31(41)18-28(20-38)45-36/h10-11,13-14,16-17,19,21,24-29,31,34-36,38-43H,9,12,15,18,20H2,1-8H3/b11-10+,14-13+,22-16+,23-17+

InChI Key

YGLKXOYPYOHGNS-YKCFUFIQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phoma	NPAtlas	12617512
Phoma sp. Q60596	Fungi	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	4.29	ALOGPS
logP	4.58	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	186.51 m³·mol⁻¹	ChemAxon
Polarizability	76.72 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019597

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29303912

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54676070

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nagai K, Kamigiri K, Matsumoto H, Kawano Y, Yamaoka M, Shimoi H, Watanabe M, Suzuki K: YM-202204, a new antifungal antibiotic produced by marine fungus Phoma sp. J Antibiot (Tokyo). 2002 Dec;55(12):1036-41. doi: 10.7164/antibiotics.55.1036. [PubMed:12617512 ]

Showing NP-Card for YM-202204 (NP0004548)

MOL for NP0004548 (YM-202204)

3D MOL for NP0004548 (YM-202204)

3D SDF for NP0004548 (YM-202204)

3D-SDF for NP0004548 (YM-202204)

PDB for NP0004548 (YM-202204)

3D PDB for NP0004548 (YM-202204)

SMILES for NP0004548 (YM-202204)

INCHI for NP0004548 (YM-202204)

Structure for NP0004548 (YM-202204)

3D Structure for NP0004548 (YM-202204)