NP-MRD: Showing NP-Card for 4,25-dehydro-22-deoxyminiolutelide B (NP0011253)

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Record Information

Version

2.0

Created at

2021-01-05 21:00:38 UTC

Updated at

2021-07-15 17:08:23 UTC

NP-MRD ID

NP0011253

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,25-dehydro-22-deoxyminiolutelide B

Provided By

NPAtlas

Description

4,25-dehydro-22-deoxyminiolutelide B is found in Penicillium. 4,25-dehydro-22-deoxyminiolutelide B was first documented in 2012 (PMID: 23148724). Based on a literature review very few articles have been published on methyl (1R,10S,12R,13R,15S,18S,19S,20R,21R)-12-hydroxy-7,7,13,18,21-pentamethyl-2-methylidene-5,17-dioxo-6,11,14,16-tetraoxahexacyclo[16.3.1.0³,⁸.0¹⁰,²¹.0¹²,²⁰.0¹⁵,¹⁹]Docosa-3,8-diene-20-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116553D          

 65 70  0  0  0  0            999 V2000
    2.7764   -2.0508    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156   -0.9907    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084    0.2755    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    0.2654    1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    1.4822    1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3331    1.4689    2.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298    2.6248    1.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    2.6136   -0.0347 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4386    2.4807   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    3.9752   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    1.5225   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4640    4.7140    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    2.7833   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
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 34 62  1  0  0  0  0
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M  END

     RDKit          3D

 65 70  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242116553D          

 65 70  0  0  0  0            999 V2000
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    2.0156   -0.9907    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6516    0.2654    1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    1.4822    1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3331    1.4689    2.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298    2.6248    1.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    2.6136   -0.0347 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4386    2.4807   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    3.9752   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3194    3.0759   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    4.2627   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4640    4.7140    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5761    0.2054   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298    2.4423   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496   -0.5272   -2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433    1.4553   -4.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601    0.0389   -4.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    1.2273   -3.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183   -2.5566   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036   -3.0793    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1719   -4.4316    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -1.6172    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -3.0514    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -1.6386   -0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    0.7577    2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748    1.7218    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844    0.1417    2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982   -0.6156    4.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280   -0.7023    3.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841    0.8812    3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301   -1.7110   -0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 27  2  1  0  0  0  0
 11  3  1  0  0  0  0
 28 13  1  0  0  0  0
 30 15  1  0  0  0  0
 35 20  1  0  0  0  0
 35 24  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  4 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
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 10 43  1  0  0  0  0
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 12 45  1  0  0  0  0
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 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 20 52  1  6  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
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 27 58  1  6  0  0  0
 29 59  1  0  0  0  0
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 29 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0011253

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12O[C@@]3([H])C([H])=C4C(=C([H])C(=O)OC4(C([H])([H])[H])C([H])([H])[H])C(=C([H])[H])[C@@]4([H])C([H])([H])[C@@]5(C(=O)O[C@]([H])(O[C@]1([H])C([H])([H])[H])[C@]5([H])[C@@]2(C(=O)OC([H])([H])[H])[C@]34C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O9/c1-11-13-8-17(27)35-22(3,4)14(13)9-16-24(6)15(11)10-23(5)18-19(33-20(23)28)32-12(2)26(30,34-16)25(18,24)21(29)31-7/h8-9,12,15-16,18-19,30H,1,10H2,2-7H3/t12-,15-,16+,18+,19+,23+,24+,25-,26+/m1/s1

> <INCHI_KEY>
SSIAJGSCGQAALW-BEQYNWFXSA-N

> <FORMULA>
C26H30O9

> <MOLECULAR_WEIGHT>
486.517

> <EXACT_MASS>
486.188982546

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.62033762949669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,10S,12R,13R,15S,18S,19S,20R,21R)-12-hydroxy-7,7,13,18,21-pentamethyl-2-methylidene-5,17-dioxo-6,11,14,16-tetraoxahexacyclo[16.3.1.0^{3,8}.0^{10,21}.0^{12,20}.0^{15,19}]docosa-3,8-diene-20-carboxylate

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.2938777193333335

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.487924658857244

> <JCHEM_PKA_STRONGEST_BASIC>
-4.093992543179484

> <JCHEM_POLAR_SURFACE_AREA>
117.59

> <JCHEM_REFRACTIVITY>
120.09369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,10S,12R,13R,15S,18S,19S,20R,21R)-12-hydroxy-7,7,13,18,21-pentamethyl-2-methylidene-5,17-dioxo-6,11,14,16-tetraoxahexacyclo[16.3.1.0^{3,8}.0^{10,21}.0^{12,20}.0^{15,19}]docosa-3,8-diene-20-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 70  0  0  0  0  0  0  0  0999 V2000
    2.7764   -2.0508    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156   -0.9907    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3981    2.6136   -0.0347 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4386    2.4807   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    3.9752   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    1.5225   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    1.7974   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8148    0.7417   -3.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660   -1.0762   -2.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6901   -4.8927   -0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5987   -1.2460    0.0464 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0558    0.6918    1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4267   -0.1829    3.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0249   -1.6173   -0.4271 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8243   -0.6477    2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    1.4406   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889    2.9572   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    3.0759   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    4.2627   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765    4.0532    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    4.7140    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5761    0.2054   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4496   -0.5272   -2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6069   -1.6386   -0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7844    0.1417    2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5841    0.8812    3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301   -1.7110   -0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
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 30 31  1  1
 31 32  2  0
 31 33  1  0
 33 34  1  0
 30 35  1  0
 27  2  1  0
 11  3  1  0
 28 13  1  0
 30 15  1  0
 35 20  1  0
 35 24  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 12 45  1  0
 13 46  1  6
 16 47  1  0
 17 48  1  1
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 18 51  1  0
 20 52  1  6
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  6
 29 59  1  0
 29 60  1  0
 29 61  1  0
 34 62  1  0
 34 63  1  0
 34 64  1  0
 35 65  1  1
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       2.776  -2.051   0.579  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.016  -0.991   0.420  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.708   0.276   0.630  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.652   0.265   1.545  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.417   1.482   1.843  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.333   1.469   2.729  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.130   2.625   1.157  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.398   2.614  -0.035  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.439   2.481  -1.151  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.756   3.975  -0.243  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.413   1.523  -0.095  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.347   1.797  -0.833  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.215   0.877  -1.084  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.901   1.529  -1.574  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.992   0.743  -1.309  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.045   1.617  -1.022  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.476  -0.073  -2.490  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.815   0.742  -3.687  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.566  -1.076  -2.732  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.873  -2.094  -1.826  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.934  -3.144  -1.824  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.949  -3.703  -0.571  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.690  -4.893  -0.212  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.348  -2.630   0.403  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.233  -3.306   1.422  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.063  -2.157   1.040  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.599  -1.246   0.046  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.204   0.070   0.097  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.056   0.692   1.427  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.671  -0.187  -0.173  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.451   0.243   1.008  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.944   1.406   1.051  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.704  -0.539   2.122  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.427  -0.183   3.252  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.025  -1.617  -0.427  0.00  0.00           C+0
HETATM   36  H   UNK     0       2.361  -3.036   0.449  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.811  -1.974   0.812  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.824  -0.648   2.064  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.774   1.441  -1.279  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.089   2.957  -2.099  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.319   3.076  -0.833  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.750   4.263  -1.312  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.777   4.053   0.261  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.464   4.714   0.236  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.361   2.783  -1.263  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.576   0.205  -1.921  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.930   2.442  -1.523  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.450  -0.527  -2.131  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.043   1.455  -4.001  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.960   0.039  -4.535  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.804   1.227  -3.528  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.818  -2.557  -2.242  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.304  -3.079   1.301  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.869  -3.103   2.468  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.172  -4.432   1.337  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.224  -1.617   1.983  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.550  -3.051   1.245  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.607  -1.639  -0.976  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.853   0.758   2.092  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.475   1.722   1.288  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.784   0.142   2.063  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.898  -0.616   4.148  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.428  -0.702   3.177  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.584   0.881   3.426  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.130  -1.711  -0.188  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    1    3   27                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   38                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8   39   40   41                                             
CONECT   10    8   42   43   44                                             
CONECT   11    8   12    3                                                  
CONECT   12   11   13   45                                                  
CONECT   13   12   14   28   46                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17   30                                             
CONECT   16   15   47                                                       
CONECT   17   15   18   19   48                                             
CONECT   18   17   49   50   51                                             
CONECT   19   17   20                                                       
CONECT   20   19   21   35   52                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   35                                             
CONECT   25   24   53   54   55                                             
CONECT   26   24   27   56   57                                             
CONECT   27   26   28    2   58                                             
CONECT   28   27   29   30   13                                             
CONECT   29   28   59   60   61                                             
CONECT   30   28   31   35   15                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   62   63   64                                             
CONECT   35   30   20   24   65                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    4                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   20                                                            
CONECT   53   25                                                            
CONECT   54   25                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
CONECT   61   29                                                            
CONECT   62   34                                                            
CONECT   63   34                                                            
CONECT   64   34                                                            
CONECT   65   35                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END

RDKit          3D

65 70  0  0  0  0  0  0  0  0999 V2000
    2.7764   -2.0508    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156   -0.9907    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084    0.2755    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    0.2654    1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    1.4822    1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3331    1.4689    2.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298    2.6248    1.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    2.6136   -0.0347 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4386    2.4807   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    3.9752   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    1.5225   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    1.7974   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146    0.8767   -1.0841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9011    1.5291   -1.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920    0.7433   -1.3089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0451    1.6165   -1.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -0.0732   -2.4901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8148    0.7417   -3.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660   -1.0762   -2.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -2.0937   -1.8264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9336   -3.1445   -1.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -3.7033   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901   -4.8927   -0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -2.6302    0.4034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2326   -3.3061    1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627   -2.1573    1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -1.2460    0.0464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2035    0.0699    0.0965 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0558    0.6918    1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -0.1870   -0.1734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4510    0.2430    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443    1.4061    1.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035   -0.5394    2.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267   -0.1829    3.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0249   -1.6173   -0.4271 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3610   -3.0359    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   -1.9741    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243   -0.6477    2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    1.4406   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889    2.9572   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    3.0759   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    4.2627   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765    4.0532    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    4.7140    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    2.7833   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761    0.2054   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298    2.4423   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496   -0.5272   -2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433    1.4553   -4.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601    0.0389   -4.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    1.2273   -3.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183   -2.5566   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036   -3.0793    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688   -3.1028    2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -4.4316    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -1.6172    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -3.0514    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -1.6386   -0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    0.7577    2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748    1.7218    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844    0.1417    2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982   -0.6156    4.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280   -0.7023    3.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841    0.8812    3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301   -1.7110   -0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  1
 31 32  2  0
 31 33  1  0
 33 34  1  0
 30 35  1  0
 27  2  1  0
 11  3  1  0
 28 13  1  0
 30 15  1  0
 35 20  1  0
 35 24  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 12 45  1  0
 13 46  1  6
 16 47  1  0
 17 48  1  1
 18 49  1  0
 18 50  1  0
 18 51  1  0
 20 52  1  6
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  6
 29 59  1  0
 29 60  1  0
 29 61  1  0
 34 62  1  0
 34 63  1  0
 34 64  1  0
 35 65  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (1R,10S,12R,13R,15S,18S,19S,20R,21R)-12-hydroxy-7,7,13,18,21-pentamethyl-2-methylidene-5,17-dioxo-6,11,14,16-tetraoxahexacyclo[16.3.1.0,.0,.0,.0,]docosa-3,8-diene-20-carboxylic acid	Generator

Chemical Formula

C₂₆H₃₀O₉

Average Mass

486.5170 Da

Monoisotopic Mass

486.18898 Da

IUPAC Name

methyl (1R,10S,12R,13R,15S,18S,19S,20R,21R)-12-hydroxy-7,7,13,18,21-pentamethyl-2-methylidene-5,17-dioxo-6,11,14,16-tetraoxahexacyclo[16.3.1.0^{3,8}.0^{10,21}.0^{12,20}.0^{15,19}]docosa-3,8-diene-20-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]12[C@H]3[C@@H]4OC(=O)[C@@]3(C)C[C@@H]3C(=C)C5=CC(=O)OC(C)(C)C5=C[C@H](O[C@@]1(O)[C@@H](C)O4)[C@@]23C

InChI Identifier

InChI=1S/C26H30O9/c1-11-13-8-17(27)35-22(3,4)14(13)9-16-24(6)15(11)10-23(5)18-19(33-20(23)28)32-12(2)26(30,34-16)25(18,24)21(29)31-7/h8-9,12,15-16,18-19,30H,1,10H2,2-7H3/t12-,15-,16+,18+,19+,23+,24+,25-,26+/m1/s1

InChI Key

SSIAJGSCGQAALW-BEQYNWFXSA-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
Penicillium	NPAtlas	23148724

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	2.25	ALOGPS
logP	2.29	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	10.49	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	117.59 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	120.09 m³·mol⁻¹	ChemAxon
Polarizability	48.62 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008630

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29215270

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71608261

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang Y, Li XM, Shang Z, Li CS, Ji NY, Wang BG: Meroterpenoid and diphenyl ether derivatives from Penicillium sp. MA-37, a fungus isolated from marine mangrove rhizospheric soil. J Nat Prod. 2012 Nov 26;75(11):1888-95. doi: 10.1021/np300377b. Epub 2012 Nov 13. [PubMed:23148724 ]

Showing NP-Card for 4,25-dehydro-22-deoxyminiolutelide B (NP0011253)

MOL for NP0011253 (4,25-dehydro-22-deoxyminiolutelide B)

3D MOL for NP0011253 (4,25-dehydro-22-deoxyminiolutelide B)

3D SDF for NP0011253 (4,25-dehydro-22-deoxyminiolutelide B)

3D-SDF for NP0011253 (4,25-dehydro-22-deoxyminiolutelide B)

PDB for NP0011253 (4,25-dehydro-22-deoxyminiolutelide B)

3D PDB for NP0011253 (4,25-dehydro-22-deoxyminiolutelide B)

SMILES for NP0011253 (4,25-dehydro-22-deoxyminiolutelide B)

INCHI for NP0011253 (4,25-dehydro-22-deoxyminiolutelide B)

Structure for NP0011253 (4,25-dehydro-22-deoxyminiolutelide B)

3D Structure for NP0011253 (4,25-dehydro-22-deoxyminiolutelide B)