NP-MRD: Showing NP-Card for Stachybotrysin D (NP0016626)

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Record Information

Version

2.0

Created at

2021-01-06 01:33:11 UTC

Updated at

2021-07-15 17:23:14 UTC

NP-MRD ID

NP0016626

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stachybotrysin D

Provided By

NPAtlas

Description

Stachybotrysin D is found in Stachybotrys. Stachybotrysin D was first documented in 2017 (PMID: 28530828). Based on a literature review very few articles have been published on {[(2R,2'R,4'aS,6'R,8'aS)-7-formyl-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-3',4',4'a,5',6',7',8',8'a-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-6-yl]methoxy}sulfonic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104163D          

 64 67  0  0  0  0            999 V2000
   -0.1211    1.6949   -1.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200    0.2330   -1.8125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8333    0.1397   -2.5036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9741   -0.3329   -1.6478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6899    0.1320   -0.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8944    0.2598    0.5971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5866    1.5757    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140   -0.8225    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449    0.4079    2.0563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3215    1.3819    2.6907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    0.6915    2.2148 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8637    1.9150   -2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2415   -0.2049   -2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0655   -1.4184   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8574    2.3619   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9759   -1.2596   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7173   -0.5768    2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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  1 33  1  0  0  0  0
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 22 62  1  0  0  0  0
 27 63  1  0  0  0  0
 29 64  1  0  0  0  0
M  END

     RDKit          3D

 64 67  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242104163D          

 64 67  0  0  0  0            999 V2000
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   -0.5200    0.2330   -1.8125 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5552   -1.6811   -0.6444 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9023   -1.1263   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560   -1.5983   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934   -2.8346   -1.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821   -0.8188   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153    0.4180    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3597    1.3102    0.2740 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5579    0.7117    0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9760   -0.5678    0.9677 S   0  0  1  0  0  6  0  0  0  0  0  0
    5.8474   -1.2131    1.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -1.6055    0.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0510   -0.0422    2.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    0.8746    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    2.1708    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437    2.2761    2.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933    0.1051    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632    0.3613    0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2415   -0.2049   -2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0655   -1.4184   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375    0.1120   -1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    1.1633   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574    2.3619   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3433    1.8686    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9759   -1.2596   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9342   -0.3759    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243   -1.6033    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173   -0.5768    2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    2.2730    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    1.5934    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415    0.8495    3.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -1.4024    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2764   -0.4442    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195   -2.8282    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -2.4504   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470   -2.5881   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -2.1124   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -2.4028    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -3.4500   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648   -1.1991   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596    2.1597   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3249    1.7308    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4275    0.8165    1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    3.0421    0.3449 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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 15  2  1  0  0  0  0
 31 17  1  0  0  0  0
 13  5  1  0  0  0  0
 15 32  1  1  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  6  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  6  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 48  1  1  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 14 54  1  0  0  0  0
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 16 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 27 63  1  0  0  0  0
 29 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016626

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(O[C@]3(C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])=C(C([H])=O)C(=C1[H])C([H])([H])O[S](=O)(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O8S/c1-13-5-6-18-21(2,3)19(26)7-8-22(18,4)23(13)10-15-17(25)9-14(12-30-32(27,28)29)16(11-24)20(15)31-23/h9,11,13,18-19,25-26H,5-8,10,12H2,1-4H3,(H,27,28,29)/t13-,18+,19-,22+,23-/m1/s1

> <INCHI_KEY>
VFZPWGCJUCFEPY-QJAXDWLUSA-N

> <FORMULA>
C23H32O8S

> <MOLECULAR_WEIGHT>
468.56

> <EXACT_MASS>
468.181789164

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
47.94000657044448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2R,2'R,4'aS,6'R,8'aS)-7-formyl-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-3',4',4'a,5',6',7',8',8'a-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-6-yl]methoxy}sulfonic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
1.4022140740582691

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.43095844248825

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2507277350041273

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8181635393845873

> <JCHEM_POLAR_SURFACE_AREA>
130.35999999999999

> <JCHEM_REFRACTIVITY>
117.93609999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,2'R,4'aS,6'R,8'aS)-7-formyl-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-3',4',4'a,6',7',8'-hexahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-6-ylmethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 67  0  0  0  0  0  0  0  0999 V2000
   -0.1211    1.6949   -1.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200    0.2330   -1.8125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8333    0.1397   -2.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741   -0.3329   -1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    0.1320   -0.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8944    0.2598    0.5971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5866    1.5757    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140   -0.8225    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449    0.4079    2.0563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3215    1.3819    2.6907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    0.6915    2.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -0.5572    1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922   -0.7524    0.2603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8977   -2.2245    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -0.4555   -0.5248 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5552   -1.6811   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023   -1.1263   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560   -1.5983   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934   -2.8346   -1.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821   -0.8188   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153    0.4180    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3597    1.3102    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5579    0.7117    0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9760   -0.5678    0.9677 S   0  0  1  0  0  6  0  0  0  0  0  0
    5.8474   -1.2131    1.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -1.6055    0.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0510   -0.0422    2.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    0.8746    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    2.1708    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437    2.2761    2.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933    0.1051    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632    0.3613    0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637    1.9150   -2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257    2.3495   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.9666   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -0.2049   -2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533    1.1472   -2.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -0.5131   -3.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655   -1.4184   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375    0.1120   -1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    1.1633   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574    2.3619   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3433    1.8686    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1566    1.3689   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9759   -1.2596   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9342   -0.3759    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243   -1.6033    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173   -0.5768    2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    2.2730    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    1.5934    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7292   -1.4024    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2764   -0.4442    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195   -2.8282    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -2.4504   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470   -2.5881   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -2.1124   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -2.4028    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -3.4500   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648   -1.1991   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596    2.1597   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3249    1.7308    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4275    0.8165    1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    3.0421    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 24 23  1  6
 24 25  2  0
 24 26  2  0
 24 27  1  0
 21 28  1  0
 28 29  1  0
 29 30  2  0
 28 31  2  0
 31 32  1  0
 15  2  1  0
 31 17  1  0
 13  5  1  0
 15 32  1  1
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  6
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  6
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
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  9 48  1  1
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 12 52  1  0
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 14 54  1  0
 14 55  1  0
 14 56  1  0
 16 57  1  0
 16 58  1  0
 19 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 27 63  1  0
 29 64  1  0
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      -0.121   1.695  -1.714  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.520   0.233  -1.813  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.833   0.140  -2.504  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.974  -0.333  -1.648  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.690   0.132  -0.242  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.894   0.260   0.597  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.587   1.576   0.200  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.914  -0.823   0.445  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.545   0.408   2.056  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.322   1.382   2.691  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.057   0.692   2.215  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.339  -0.557   1.743  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.592  -0.752   0.260  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.898  -2.224   0.076  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.359  -0.456  -0.525  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.555  -1.681  -0.644  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.902  -1.126  -0.502  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.156  -1.598  -0.833  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.293  -2.835  -1.422  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.282  -0.819  -0.570  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.215   0.418   0.015  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.360   1.310   0.274  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.558   0.712   0.002  0.00  0.00           O+0
HETATM   24  S   UNK     0       6.976  -0.568   0.968  0.00  0.00           S+0
HETATM   25  O   UNK     0       5.847  -1.213   1.692  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.673  -1.605   0.136  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.051  -0.042   2.197  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.932   0.875   0.341  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.811   2.171   0.956  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.844   2.276   2.199  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.793   0.105   0.082  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.463   0.361   0.319  0.00  0.00           O+0
HETATM   33  H   UNK     0       0.864   1.915  -2.172  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.926   2.349  -2.130  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.004   1.967  -0.629  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.242  -0.205  -2.530  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.153   1.147  -2.901  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.812  -0.513  -3.404  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.066  -1.418  -1.756  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.938   0.112  -1.955  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.239   1.163  -0.349  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.857   2.362  -0.036  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.343   1.869   0.954  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.157   1.369  -0.735  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.976  -1.260  -0.558  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.934  -0.376   0.640  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.824  -1.603   1.257  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.717  -0.577   2.555  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.984   2.273   2.421  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.741   1.593   1.656  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.841   0.850   3.293  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.729  -1.402   2.344  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.276  -0.444   1.988  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.520  -2.828   0.940  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.970  -2.450  -0.002  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.447  -2.588  -0.894  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.391  -2.112  -1.663  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.379  -2.403   0.159  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.535  -3.450  -1.642  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.265  -1.199  -0.874  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.260   2.160  -0.473  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.325   1.731   1.312  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.428   0.817   1.877  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.692   3.042   0.345  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3   15   36                                             
CONECT    3    2    4   37   38                                             
CONECT    4    3    5   39   40                                             
CONECT    5    4    6   13   41                                             
CONECT    6    5    7    8    9                                             
CONECT    7    6   42   43   44                                             
CONECT    8    6   45   46   47                                             
CONECT    9    6   10   11   48                                             
CONECT   10    9   49                                                       
CONECT   11    9   12   50   51                                             
CONECT   12   11   13   52   53                                             
CONECT   13   12   14   15    5                                             
CONECT   14   13   54   55   56                                             
CONECT   15   13   16    2   32                                             
CONECT   16   15   17   57   58                                             
CONECT   17   16   18   31                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   59                                                       
CONECT   20   18   21   60                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   61   62                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   63                                                       
CONECT   28   21   29   31                                                  
CONECT   29   28   30   64                                                  
CONECT   30   29                                                            
CONECT   31   28   32   17                                                  
CONECT   32   31   15                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   27                                                            
CONECT   64   29                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  134    0
END

RDKit          3D

64 67  0  0  0  0  0  0  0  0999 V2000
   -0.1211    1.6949   -1.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200    0.2330   -1.8125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8333    0.1397   -2.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741   -0.3329   -1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    0.1320   -0.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8944    0.2598    0.5971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5866    1.5757    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140   -0.8225    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449    0.4079    2.0563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3215    1.3819    2.6907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    0.6915    2.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -0.5572    1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922   -0.7524    0.2603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8977   -2.2245    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -0.4555   -0.5248 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5552   -1.6811   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023   -1.1263   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560   -1.5983   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934   -2.8346   -1.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821   -0.8188   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153    0.4180    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3597    1.3102    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5579    0.7117    0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9760   -0.5678    0.9677 S   0  0  1  0  0  6  0  0  0  0  0  0
    5.8474   -1.2131    1.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -1.6055    0.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0510   -0.0422    2.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    0.8746    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    2.1708    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437    2.2761    2.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933    0.1051    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632    0.3613    0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637    1.9150   -2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257    2.3495   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.9666   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -0.2049   -2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533    1.1472   -2.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -0.5131   -3.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655   -1.4184   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375    0.1120   -1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    1.1633   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574    2.3619   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3433    1.8686    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1566    1.3689   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9759   -1.2596   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9342   -0.3759    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243   -1.6033    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173   -0.5768    2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    2.2730    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    1.5934    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415    0.8495    3.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -1.4024    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2764   -0.4442    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195   -2.8282    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -2.4504   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470   -2.5881   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -2.1124   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -2.4028    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -3.4500   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648   -1.1991   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596    2.1597   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3249    1.7308    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4275    0.8165    1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    3.0421    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 24 23  1  6
 24 25  2  0
 24 26  2  0
 24 27  1  0
 21 28  1  0
 28 29  1  0
 29 30  2  0
 28 31  2  0
 31 32  1  0
 15  2  1  0
 31 17  1  0
 13  5  1  0
 15 32  1  1
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  6
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  6
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  1
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 16 57  1  0
 16 58  1  0
 19 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 27 63  1  0
 29 64  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
{[(2R,2'r,4'as,6'r,8'as)-7-formyl-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-3',4',4'a,5',6',7',8',8'a-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-6-yl]methoxy}sulfonate	Generator
{[(2R,2'r,4'as,6'r,8'as)-7-formyl-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-3',4',4'a,5',6',7',8',8'a-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-6-yl]methoxy}sulphonate	Generator
{[(2R,2'r,4'as,6'r,8'as)-7-formyl-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-3',4',4'a,5',6',7',8',8'a-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-6-yl]methoxy}sulphonic acid	Generator

Chemical Formula

C₂₃H₃₂O₈S

Average Mass

468.5600 Da

Monoisotopic Mass

468.18179 Da

IUPAC Name

{[(2R,2'R,4'aS,6'R,8'aS)-7-formyl-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-3',4',4'a,5',6',7',8',8'a-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-6-yl]methoxy}sulfonic acid

Traditional Name

(2R,2'R,4'aS,6'R,8'aS)-7-formyl-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-3',4',4'a,6',7',8'-hexahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-6-ylmethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]11CC2=C(O)C=C(COS(O)(=O)=O)C(C=O)=C2O1

InChI Identifier

InChI=1S/C23H32O8S/c1-13-5-6-18-21(2,3)19(26)7-8-22(18,4)23(13)10-15-17(25)9-14(12-30-32(27,28)29)16(11-24)20(15)31-23/h9,11,13,18-19,25-26H,5-8,10,12H2,1-4H3,(H,27,28,29)/t13-,18+,19-,22+,23-/m1/s1

InChI Key

VFZPWGCJUCFEPY-QJAXDWLUSA-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
Stachybotrys	NPAtlas	28530828

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	0.66	ALOGPS
logP	1.4	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-0.82	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	117.94 m³·mol⁻¹	ChemAxon
Polarizability	47.94 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA022372

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438977

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132487912

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhao J, Feng J, Tan Z, Liu J, Zhao J, Chen R, Xie K, Zhang D, Li Y, Yu L, Chen X, Dai J: Stachybotrysins A-G, Phenylspirodrimane Derivatives from the Fungus Stachybotrys chartarum. J Nat Prod. 2017 Jun 23;80(6):1819-1826. doi: 10.1021/acs.jnatprod.7b00014. Epub 2017 May 22. [PubMed:28530828 ]

Showing NP-Card for Stachybotrysin D (NP0016626)

MOL for NP0016626 (Stachybotrysin D)

3D MOL for NP0016626 (Stachybotrysin D)

3D SDF for NP0016626 (Stachybotrysin D)

3D-SDF for NP0016626 (Stachybotrysin D)

PDB for NP0016626 (Stachybotrysin D)

3D PDB for NP0016626 (Stachybotrysin D)

SMILES for NP0016626 (Stachybotrysin D)

INCHI for NP0016626 (Stachybotrysin D)

Structure for NP0016626 (Stachybotrysin D)

3D Structure for NP0016626 (Stachybotrysin D)