NP-MRD: Showing NP-Card for Moriniafungin D (NP0020528)

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Record Information

Version

2.0

Created at

2021-01-06 05:56:28 UTC

Updated at

2021-07-15 17:33:54 UTC

NP-MRD ID

NP0020528

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Moriniafungin D

Provided By

NPAtlas

Description

Moriniafungin D is found in Curvularia.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107523D          

 94 99  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307042107523D          

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M  END
> <DATABASE_ID>
NP0020528

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]12C(=C([H])[C@@]3([H])C([H])([H])[C@]1(C([H])=O)[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]23C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]2(OC(=O)[C@@]([H])(O2)C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])[C@]1([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O12/c1-17(2)23-12-20-13-31(15-35)22-11-10-18(3)21(22)14-32(20,33(23,31)30(39)40)16-43-29-26(37)34(27(42-6)19(4)44-29)45-24(28(38)46-34)8-7-9-25(36)41-5/h12,15,17-22,24,26-27,29,37H,7-11,13-14,16H2,1-6H3,(H,39,40)/t18-,19-,20+,21-,22-,24+,26-,27-,29-,31+,32+,33+,34-/m1/s1

> <INCHI_KEY>
XKGRSIKVWMUHED-RYBHEJLESA-N

> <FORMULA>
C34H48O12

> <MOLECULAR_WEIGHT>
648.746

> <EXACT_MASS>
648.314576986

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
71.40106042706643

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4R,5R,8R,9R,11R)-9-formyl-2-({[(2S,5R,6R,7R,9R,10R)-6-hydroxy-10-methoxy-2-(4-methoxy-4-oxobutyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.5082771246666655

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.459896240619736

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.018577185566655

> <JCHEM_PKA_STRONGEST_BASIC>
-3.725119609730656

> <JCHEM_POLAR_SURFACE_AREA>
164.12

> <JCHEM_REFRACTIVITY>
159.98390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4R,5R,8R,9R,11R)-9-formyl-2-({[(2S,5R,6R,7R,9R,10R)-6-hydroxy-10-methoxy-2-(4-methoxy-4-oxobutyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 99  0  0  0  0  0  0  0  0999 V2000
    8.4583    2.1161   -1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    1.8397   -1.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138    2.7765   -1.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931    3.9798   -1.8777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072    2.4025   -1.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222    0.9558   -1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495    0.5312   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235   -0.9494   -0.2219 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0922   -1.0901   -0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814   -1.8733    0.4707 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4218   -2.1058    1.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839   -1.4283    1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055   -1.2521    1.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739   -1.1067    0.9868 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6978   -0.5292    2.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078   -2.0520    1.2278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8425   -1.5401    2.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271   -1.4381    1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676   -0.5703    0.6561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1374   -0.9077   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -0.2940   -1.7855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1827   -0.1418   -3.0763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7087   -0.0607   -2.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911    1.1246   -3.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112    1.7082   -2.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0573    1.1766   -1.3955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7686    1.3363   -0.1281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2836    2.6900    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220    3.7116   -0.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8645    0.2794    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2095   -0.8306    0.7304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3385   -0.4562    2.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044    0.7301    2.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    1.6835    3.3570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9080    1.1125    4.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685    1.9979    4.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308    0.8745    1.0091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6765    1.6929    1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418    2.7490    0.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    1.4061    2.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -3.2189    1.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -3.9519    0.7085 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7829   -5.2806    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720   -3.1698   -0.2127 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3816   -2.8012   -1.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085   -3.2145   -2.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6078    2.7722   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9032    2.6069   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9550    1.1220   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4069    2.6980   -3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965    3.0448   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    0.3627   -2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627    0.7563   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    1.0936    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    0.7756    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -1.5029   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -0.3157    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    0.4075    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525   -2.4061    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044   -2.4957    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798   -1.2756    2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -2.0051   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085   -0.5239   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700   -0.7935   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134   -0.9673   -3.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -1.0803   -2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350    0.6678   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    0.2720   -3.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577    1.8395   -3.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376    0.9073   -4.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325    2.8164   -2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7125    1.2416   -2.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991    1.5481   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1647    2.8073    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6620    0.7935    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575    0.0494   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548   -1.8350    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131   -1.0014    2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3998    2.6240    2.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694    0.9471    3.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.7259    5.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658    0.0855    4.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853    1.0722    4.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419    2.3000    5.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156    2.8611    3.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352    2.0807    2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588   -4.2339    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184   -6.1246    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244   -5.5355    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802   -5.2088    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064   -3.7314   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751   -4.3315   -2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0191   -2.7837   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -2.9700   -3.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 28 29  2  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 33 37  1  0
 37 38  1  1
 38 39  2  0
 38 40  1  0
 16 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 12  8  1  0
 31 19  1  0
 44 10  1  0
 37 19  1  0
 26 21  1  0
 37 27  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  6
 14 57  1  6
 15 58  1  0
 16 59  1  6
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  6
 22 65  1  6
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  1
 28 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  1
 32 78  1  0
 34 79  1  6
 35 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
 36 85  1  0
 40 86  1  0
 42 87  1  6
 43 88  1  0
 43 89  1  0
 43 90  1  0
 44 91  1  6
 46 92  1  0
 46 93  1  0
 46 94  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       8.458   2.116  -1.348  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.090   1.840  -1.536  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.114   2.777  -1.800  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.493   3.980  -1.878  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.707   2.402  -1.984  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.422   0.956  -1.752  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.750   0.531  -0.349  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.423  -0.949  -0.222  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.092  -1.090  -0.493  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.481  -1.873   0.471  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.422  -2.106   1.491  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.584  -1.428   1.155  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.606  -1.252   1.903  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.274  -1.107   0.987  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.698  -0.529   2.195  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.108  -2.052   1.228  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.843  -1.540   2.017  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.127  -1.438   1.727  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.668  -0.570   0.656  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.137  -0.908  -0.671  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.934  -0.294  -1.786  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.183  -0.142  -3.076  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.709  -0.061  -2.932  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.791   1.125  -3.688  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.711   1.708  -2.626  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.057   1.177  -1.395  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.769   1.336  -0.128  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.284   2.690   0.081  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.822   3.712  -0.389  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.864   0.279   0.001  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.210  -0.831   0.730  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.338  -0.456   2.172  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.704   0.730   2.237  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.914   1.684   3.357  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.908   1.113   4.371  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.668   1.998   4.145  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.831   0.875   1.009  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.677   1.693   1.152  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.542   2.749   0.486  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.636   1.406   2.011  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.708  -3.219   1.791  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.183  -3.952   0.709  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.783  -5.281   1.118  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.072  -3.170  -0.213  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.382  -2.801  -1.357  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.009  -3.215  -2.522  0.00  0.00           C+0
HETATM   47  H   UNK     0       8.608   2.772  -0.459  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.903   2.607  -2.218  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.955   1.122  -1.208  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.407   2.698  -3.006  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.096   3.045  -1.291  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.012   0.363  -2.505  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.363   0.756  -2.015  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.035   1.094   0.320  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.744   0.776   0.005  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.071  -1.503  -0.935  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.040  -0.316   0.259  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.977   0.408   1.990  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.253  -2.406   0.249  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.504  -2.496   1.472  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.680  -1.276   2.721  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.227  -2.005  -0.807  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.109  -0.524  -0.757  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.870  -0.794  -1.999  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.413  -0.967  -3.782  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.311  -1.080  -2.790  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.335   0.668  -2.205  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.287   0.272  -3.925  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.958   1.839  -3.816  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.338   0.907  -4.625  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.732   2.816  -2.691  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.713   1.242  -2.808  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.999   1.548  -1.430  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.165   2.807   0.717  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.662   0.794   0.623  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.357   0.049  -0.932  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.455  -1.835   0.489  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.813  -1.001   2.938  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.400   2.624   2.983  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.869   0.947   3.840  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.977   1.726   5.265  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.566   0.086   4.695  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.085   1.072   4.285  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.942   2.300   5.207  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.116   2.861   3.764  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.135   2.081   2.576  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.259  -4.234   0.111  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.418  -6.125   0.491  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.524  -5.535   2.156  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.880  -5.209   0.942  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.006  -3.731  -0.453  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.075  -4.332  -2.484  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.019  -2.784  -2.639  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.345  -2.970  -3.374  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   50   51                                             
CONECT    6    5    7   52   53                                             
CONECT    7    6    8   54   55                                             
CONECT    8    7    9   12   56                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   14   44                                             
CONECT   11   10   12                                                       
CONECT   12   11   13    8                                                  
CONECT   13   12                                                            
CONECT   14   10   15   16   57                                             
CONECT   15   14   58                                                       
CONECT   16   14   17   41   59                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   60   61                                             
CONECT   19   18   20   31   37                                             
CONECT   20   19   21   62   63                                             
CONECT   21   20   22   26   64                                             
CONECT   22   21   23   24   65                                             
CONECT   23   22   66   67   68                                             
CONECT   24   22   25   69   70                                             
CONECT   25   24   26   71   72                                             
CONECT   26   25   27   21   73                                             
CONECT   27   26   28   30   37                                             
CONECT   28   27   29   74                                                  
CONECT   29   28                                                            
CONECT   30   27   31   75   76                                             
CONECT   31   30   32   19   77                                             
CONECT   32   31   33   78                                                  
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36   79                                             
CONECT   35   34   80   81   82                                             
CONECT   36   34   83   84   85                                             
CONECT   37   33   38   19   27                                             
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   86                                                       
CONECT   41   16   42                                                       
CONECT   42   41   43   44   87                                             
CONECT   43   42   88   89   90                                             
CONECT   44   42   45   10   91                                             
CONECT   45   44   46                                                       
CONECT   46   45   92   93   94                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   28                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   40                                                            
CONECT   87   42                                                            
CONECT   88   43                                                            
CONECT   89   43                                                            
CONECT   90   43                                                            
CONECT   91   44                                                            
CONECT   92   46                                                            
CONECT   93   46                                                            
CONECT   94   46                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  198    0
END

RDKit          3D

94 99  0  0  0  0  0  0  0  0999 V2000
    8.4583    2.1161   -1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    1.8397   -1.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138    2.7765   -1.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931    3.9798   -1.8777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072    2.4025   -1.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222    0.9558   -1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495    0.5312   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235   -0.9494   -0.2219 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0922   -1.0901   -0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814   -1.8733    0.4707 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4218   -2.1058    1.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839   -1.4283    1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055   -1.2521    1.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739   -1.1067    0.9868 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6978   -0.5292    2.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078   -2.0520    1.2278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8425   -1.5401    2.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271   -1.4381    1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676   -0.5703    0.6561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1374   -0.9077   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -0.2940   -1.7855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1827   -0.1418   -3.0763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7087   -0.0607   -2.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911    1.1246   -3.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112    1.7082   -2.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0573    1.1766   -1.3955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7686    1.3363   -0.1281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2836    2.6900    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220    3.7116   -0.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8645    0.2794    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2095   -0.8306    0.7304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3385   -0.4562    2.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044    0.7301    2.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    1.6835    3.3570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9080    1.1125    4.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685    1.9979    4.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308    0.8745    1.0091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6765    1.6929    1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418    2.7490    0.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    1.4061    2.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -3.2189    1.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -3.9519    0.7085 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7829   -5.2806    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720   -3.1698   -0.2127 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3816   -2.8012   -1.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085   -3.2145   -2.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6078    2.7722   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9032    2.6069   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9550    1.1220   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4069    2.6980   -3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965    3.0448   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    0.3627   -2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627    0.7563   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    1.0936    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    0.7756    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0404   -0.3157    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    0.4075    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525   -2.4061    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044   -2.4957    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798   -1.2756    2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -2.0051   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085   -0.5239   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700   -0.7935   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134   -0.9673   -3.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -1.0803   -2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350    0.6678   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    0.2720   -3.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577    1.8395   -3.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376    0.9073   -4.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325    2.8164   -2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7125    1.2416   -2.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8802   -5.2088    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064   -3.7314   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0191   -2.7837   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -2.9700   -3.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
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 12 13  2  0
 10 14  1  0
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 19 18  1  1
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 32 78  1  0
 34 79  1  6
 35 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
 36 85  1  0
 40 86  1  0
 42 87  1  6
 43 88  1  0
 43 89  1  0
 43 90  1  0
 44 91  1  6
 46 92  1  0
 46 93  1  0
 46 94  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₄H₄₈O₁₂

Average Mass

648.7460 Da

Monoisotopic Mass

648.31458 Da

IUPAC Name

(1R,2S,4R,5R,8R,9R,11R)-9-formyl-2-({[(2S,5R,6R,7R,9R,10R)-6-hydroxy-10-methoxy-2-(4-methoxy-4-oxobutyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

Traditional Name

(1R,2S,4R,5R,8R,9R,11R)-9-formyl-2-({[(2S,5R,6R,7R,9R,10R)-6-hydroxy-10-methoxy-2-(4-methoxy-4-oxobutyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@@H](C)O[C@@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C[C@@H]2C=C(C(C)C)[C@@]34C(O)=O)C=O)[C@@H](O)[C@]11O[C@@H](CCCC(=O)OC)C(=O)O1

InChI Identifier

InChI=1S/C34H48O12/c1-17(2)23-12-20-13-31(15-35)22-11-10-18(3)21(22)14-32(20,33(23,31)30(39)40)16-43-29-26(37)34(27(42-6)19(4)44-29)45-24(28(38)46-34)8-7-9-25(36)41-5/h12,15,17-22,24,26-27,29,37H,7-11,13-14,16H2,1-6H3,(H,39,40)/t18-,19-,20+,21-,22-,24+,26-,27-,29-,31-,32+,33+,34-/m1/s1

InChI Key

XKGRSIKVWMUHED-RYBHEJLESA-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
Curvularia	NPAtlas	31478377

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	3.1	ALOGPS
logP	3.51	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	164.12 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	159.98 m³·mol⁻¹	ChemAxon
Polarizability	71.4 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for Moriniafungin D (NP0020528)

MOL for NP0020528 (Moriniafungin D)

3D MOL for NP0020528 (Moriniafungin D)

3D SDF for NP0020528 (Moriniafungin D)

3D-SDF for NP0020528 (Moriniafungin D)

PDB for NP0020528 (Moriniafungin D)

3D PDB for NP0020528 (Moriniafungin D)

SMILES for NP0020528 (Moriniafungin D)

INCHI for NP0020528 (Moriniafungin D)

Structure for NP0020528 (Moriniafungin D)

3D Structure for NP0020528 (Moriniafungin D)