NP-MRD: Showing NP-Card for Cryptosporioptide B (NP0013068)

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Record Information

Version

2.0

Created at

2021-01-05 22:32:58 UTC

Updated at

2021-07-15 17:13:29 UTC

NP-MRD ID

NP0013068

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cryptosporioptide B

Provided By

NPAtlas

Description

Cryptosporioptide B is found in Cryptosporiopsis sp. Cryptosporioptide B was first documented in 2019 (PMID: 30996871). Based on a literature review very few articles have been published on Cryptosporioptide B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106553D          

 90 97  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  1  2  1  0
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 56 90  1  0
M  END


  Mrv1652307042106553D          

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 56 89  1  0  0  0  0
 56 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013068

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C(=O)O[C@@]1([H])[C@]2(O[C@@]2([H])C(=O)C2=C(O[H])C3=C(O[H])C(=C([H])C([H])=C3O[C@@]12C([H])([H])[H])C1=C([H])C([H])=C2O[C@@]3(C(=C(O[H])C2=C1O[H])C(=O)[C@]1([H])O[C@]1(C([H])([H])[H])[C@]3([H])OC(=O)[C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H34O18/c1-6-12(31(48)49)32(50)52-34-36(3)22(28(47)30-38(34,5)56-30)26(45)20-16(54-36)10-8-14(24(20)43)13-7-9-15-19(23(13)42)25(44)21-27(46)29-37(4,55-29)33(35(21,2)53-15)51-18(41)11-17(39)40/h7-10,12,29-30,33-34,42-45H,6,11H2,1-5H3,(H,39,40)(H,48,49)/t12-,29-,30-,33+,34+,35+,36+,37-,38-/m0/s1

> <INCHI_KEY>
LAHOZMDSUWLRDY-JNEPIJITSA-N

> <FORMULA>
C38H34O18

> <MOLECULAR_WEIGHT>
778.672

> <EXACT_MASS>
778.174514255

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
75.06884962593702

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(1aR,2R,2aR,9aR)-6-[(1aR,2R,2aR,9aR)-2-[(2-carboxyacetyl)oxy]-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-1aH,2H,2aH,9H,9aH-oxireno[2,3-b]xanthen-6-yl]-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-1aH,2H,2aH,9H,9aH-oxireno[2,3-b]xanthen-2-yl carboxy]butanoic acid

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.5870863840000022

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.6832233806810084

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0918363781873444

> <JCHEM_PKA_STRONGEST_BASIC>
-5.614324372247032

> <JCHEM_POLAR_SURFACE_AREA>
285.7799999999999

> <JCHEM_REFRACTIVITY>
182.56070000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(1aR,2R,2aR,9aR)-6-[(1aR,2R,2aR,9aR)-2-[(2-carboxyacetyl)oxy]-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-2H,9aH-oxireno[2,3-b]xanthen-6-yl]-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-2H,9aH-oxireno[2,3-b]xanthen-2-yl carboxy]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 97  0  0  0  0  0  0  0  0999 V2000
    8.5458   -0.9840   -2.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255   -0.6771   -2.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2144   -1.6476   -1.9739 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5814   -3.0137   -2.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698   -3.7486   -2.9866 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8498   -3.4866   -2.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -1.5071   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7107   -2.5049    0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223   -0.3214    0.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640   -0.1945    1.5815 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9575    0.3638    2.1261 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2336    1.1606    3.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006   -0.5702    2.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328   -0.5498    1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -1.5051    2.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5005    1.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -0.5801    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -0.5768    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -1.5615   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -1.5803   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679   -0.5337   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157    0.4741   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477    0.5027    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729    1.4798    1.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    1.5579    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753    2.6100    1.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4360    1.5846   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3760    2.6829   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9739    3.7172    0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7612    2.5185   -0.4643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6408    1.8523    0.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2370    1.2719   -0.8869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3998    1.2164   -1.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3235    0.0802   -0.8455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4051   -0.6548    0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7898   -1.9765    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0847   -2.5431   -0.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8691   -2.7388    1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2884   -2.8105    2.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2371   -2.2684    1.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6094   -3.4772    3.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9101    0.5255   -1.1896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0376    1.2038   -2.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413   -0.5222   -1.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520    0.4030    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660    1.3304   -0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    0.3955    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    1.3883    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893    2.3538   -0.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220    1.3563    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    2.3274    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525    3.2337   -0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957    2.2089    1.3305 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8841    1.4958    0.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091    0.8867    1.7927 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2774    0.7034    2.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0197   -1.6882   -3.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1222   -0.0332   -2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468   -1.4323   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853   -0.7404   -3.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    0.3752   -2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718   -1.3962   -2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3959   -4.0346   -2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694   -1.1396    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    1.0709    4.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    0.7270    3.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375    2.2443    3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -2.2447    2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314   -2.2988    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -2.4264   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693   -2.3572   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    2.2854    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533    3.4911    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1778    3.4582   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2649    0.3974   -2.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2995    0.9432   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5877    2.2067   -2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6191   -0.5954   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5656   -3.8125    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2721   -2.3132    2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9527   -3.0245    4.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0423    1.2120   -3.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3428    2.2446   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7906    0.6316   -3.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718    2.0783   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194    2.3545   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    3.0997    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1266   -0.3098    3.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2879    1.5240    3.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3223    0.6522    2.5277 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  2  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 34 42  1  0
 42 43  1  6
 42 44  1  0
 17 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  1
 55 10  1  0
 50 11  1  0
 55 53  1  0
 47 14  1  0
 23 18  1  0
 42 27  1  0
 44 21  1  0
 32 30  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  1
  6 63  1  0
 10 64  1  1
 12 65  1  0
 12 66  1  0
 12 67  1  0
 15 68  1  0
 16 69  1  0
 19 70  1  0
 20 71  1  0
 24 72  1  0
 26 73  1  0
 30 74  1  6
 33 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  6
 38 79  1  0
 38 80  1  0
 41 81  1  0
 43 82  1  0
 43 83  1  0
 43 84  1  0
 46 85  1  0
 49 86  1  0
 53 87  1  1
 56 88  1  0
 56 89  1  0
 56 90  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       8.546  -0.984  -2.321  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.125  -0.677  -2.703  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.214  -1.648  -1.974  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.581  -3.014  -2.397  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.770  -3.749  -2.987  0.00  0.00           O+0
HETATM    6  O   UNK     0       7.850  -3.487  -2.132  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.358  -1.507  -0.499  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.711  -2.505   0.177  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.122  -0.321   0.177  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.264  -0.195   1.581  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.957   0.364   2.126  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.234   1.161   3.416  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -0.570   2.442  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.733  -0.550   1.888  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.800  -1.505   2.269  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.537  -1.500   1.730  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.130  -0.580   0.808  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.197  -0.577   0.241  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.648  -1.562  -0.576  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.903  -1.580  -1.125  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.768  -0.534  -0.833  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.316   0.474  -0.002  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.048   0.503   0.560  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.573   1.480   1.383  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.236   1.558   0.248  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.875   2.610   1.068  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.436   1.585  -0.288  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.376   2.683  -0.035  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.974   3.717   0.533  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.761   2.519  -0.464  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.641   1.852   0.358  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.237   1.272  -0.887  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.400   1.216  -1.858  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.324   0.080  -0.846  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.405  -0.655   0.333  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.790  -1.976   0.416  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.085  -2.543  -0.650  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.869  -2.739   1.677  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.288  -2.811   2.174  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.237  -2.268   1.550  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.609  -3.477   3.340  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.910   0.526  -1.190  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.038   1.204  -2.571  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.041  -0.522  -1.367  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.052   0.403   0.398  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.666   1.330  -0.522  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.337   0.396   0.950  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.326   1.388   0.568  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.989   2.354  -0.369  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.522   1.356   1.116  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.547   2.327   0.737  0.00  0.00           C+0
HETATM   52  O   UNK     0       5.253   3.234  -0.082  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.896   2.209   1.331  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.884   1.496   0.680  0.00  0.00           O+0
HETATM   55  C   UNK     0       7.309   0.887   1.793  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.277   0.703   2.935  0.00  0.00           C+0
HETATM   57  H   UNK     0       9.020  -1.688  -3.020  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.122  -0.033  -2.230  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.547  -1.432  -1.311  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.985  -0.740  -3.800  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.916   0.375  -2.417  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.172  -1.396  -2.294  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.396  -4.035  -2.788  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.569  -1.140   2.057  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.316   1.071   4.030  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.050   0.727   3.998  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.338   2.244   3.206  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.101  -2.245   2.997  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.131  -2.299   2.098  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.017  -2.426  -0.852  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.269  -2.357  -1.774  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.939   2.285   1.738  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.653   3.491   0.579  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.178   3.458  -0.937  0.00  0.00           H+0
HETATM   75  H   UNK     0      -9.265   0.397  -2.606  0.00  0.00           H+0
HETATM   76  H   UNK     0     -10.300   0.943  -1.278  0.00  0.00           H+0
HETATM   77  H   UNK     0      -9.588   2.207  -2.328  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.619  -0.595  -1.672  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.566  -3.813   1.527  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.272  -2.313   2.499  0.00  0.00           H+0
HETATM   81  H   UNK     0      -9.953  -3.025   4.184  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.042   1.212  -3.064  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.343   2.245  -2.443  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.791   0.632  -3.127  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.972   2.078  -1.001  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.419   2.354  -1.288  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.259   3.100   1.926  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.127  -0.310   3.404  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.288   1.524   3.661  0.00  0.00           H+0
HETATM   90  H   UNK     0       9.322   0.652   2.528  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3   60   61                                             
CONECT    3    2    4    7   62                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4   63                                                       
CONECT    7    3    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   55   64                                             
CONECT   11   10   12   13   50                                             
CONECT   12   11   65   66   67                                             
CONECT   13   11   14                                                       
CONECT   14   13   15   47                                                  
CONECT   15   14   16   68                                                  
CONECT   16   15   17   69                                                  
CONECT   17   16   18   45                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   70                                                  
CONECT   20   19   21   71                                                  
CONECT   21   20   22   44                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24   18                                                  
CONECT   24   23   72                                                       
CONECT   25   22   26   27                                                  
CONECT   26   25   73                                                       
CONECT   27   25   28   42                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   74                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34   30                                             
CONECT   33   32   75   76   77                                             
CONECT   34   32   35   42   78                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   79   80                                             
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   81                                                       
CONECT   42   34   43   44   27                                             
CONECT   43   42   82   83   84                                             
CONECT   44   42   21                                                       
CONECT   45   17   46   47                                                  
CONECT   46   45   85                                                       
CONECT   47   45   48   14                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48   86                                                       
CONECT   50   48   51   11                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55   87                                             
CONECT   54   53   55                                                       
CONECT   55   54   56   10   53                                             
CONECT   56   55   88   89   90                                             
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    2                                                            
CONECT   62    3                                                            
CONECT   63    6                                                            
CONECT   64   10                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   24                                                            
CONECT   73   26                                                            
CONECT   74   30                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   38                                                            
CONECT   80   38                                                            
CONECT   81   41                                                            
CONECT   82   43                                                            
CONECT   83   43                                                            
CONECT   84   43                                                            
CONECT   85   46                                                            
CONECT   86   49                                                            
CONECT   87   53                                                            
CONECT   88   56                                                            
CONECT   89   56                                                            
CONECT   90   56                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  194    0
END

RDKit          3D

90 97  0  0  0  0  0  0  0  0999 V2000
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    7.1255   -0.6771   -2.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2144   -1.6476   -1.9739 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9575    0.3638    2.1261 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2336    1.1606    3.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2884   -2.8105    2.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2371   -2.2684    1.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9101    0.5255   -1.1896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0376    1.2038   -2.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413   -0.5222   -1.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520    0.4030    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660    1.3304   -0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    0.3955    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    1.3883    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893    2.3538   -0.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2525    3.2337   -0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957    2.2089    1.3305 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8841    1.4958    0.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2774    0.7034    2.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0197   -1.6882   -3.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1222   -0.0332   -2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468   -1.4323   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853   -0.7404   -3.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    0.3752   -2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718   -1.3962   -2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3959   -4.0346   -2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694   -1.1396    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    1.0709    4.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    0.7270    3.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375    2.2443    3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -2.2447    2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314   -2.2988    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -2.4264   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693   -2.3572   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    2.2854    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533    3.4911    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1778    3.4582   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6191   -0.5954   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5656   -3.8125    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2721   -2.3132    2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9527   -3.0245    4.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0423    1.2120   -3.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3428    2.2446   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9718    2.0783   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194    2.3545   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1266   -0.3098    3.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2879    1.5240    3.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3223    0.6522    2.5277 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  2  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
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 15 16  1  0
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 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 34 42  1  0
 42 43  1  6
 42 44  1  0
 17 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
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 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  1
 55 10  1  0
 50 11  1  0
 55 53  1  0
 47 14  1  0
 23 18  1  0
 42 27  1  0
 44 21  1  0
 32 30  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  1
  6 63  1  0
 10 64  1  1
 12 65  1  0
 12 66  1  0
 12 67  1  0
 15 68  1  0
 16 69  1  0
 19 70  1  0
 20 71  1  0
 24 72  1  0
 26 73  1  0
 30 74  1  6
 33 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  6
 38 79  1  0
 38 80  1  0
 41 81  1  0
 43 82  1  0
 43 83  1  0
 43 84  1  0
 46 85  1  0
 49 86  1  0
 53 87  1  1
 56 88  1  0
 56 89  1  0
 56 90  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-({[(1ar,2R,2ar,9ar)-6-[(1ar,2R,2ar,9ar)-2-[(2-carboxyacetyl)oxy]-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-1ah,2H,2ah,9H,9ah-oxireno[2,3-b]xanthen-6-yl]-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-1ah,2H,2ah,9H,9ah-oxireno[2,3-b]xanthen-2-yl]oxy}carbonyl)butanoate	Generator

Chemical Formula

C₃₈H₃₄O₁₈

Average Mass

778.6720 Da

Monoisotopic Mass

778.17451 Da

IUPAC Name

(2S)-2-[(1aR,2R,2aR,9aR)-6-[(1aR,2R,2aR,9aR)-2-[(2-carboxyacetyl)oxy]-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-1aH,2H,2aH,9H,9aH-oxireno[2,3-b]xanthen-6-yl]-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-1aH,2H,2aH,9H,9aH-oxireno[2,3-b]xanthen-2-yl carboxy]butanoic acid

Traditional Name

(2S)-2-[(1aR,2R,2aR,9aR)-6-[(1aR,2R,2aR,9aR)-2-[(2-carboxyacetyl)oxy]-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-2H,9aH-oxireno[2,3-b]xanthen-6-yl]-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-2H,9aH-oxireno[2,3-b]xanthen-2-yl carboxy]butanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C(O)=O)C(=O)O[C@H]1[C@@]2(C)O[C@H]2C(=O)C2=C(O)C3=C(O[C@@]12C)C=CC(=C3O)C1=C(O)C2=C(O[C@@]3(C)[C@@H](OC(=O)CC(O)=O)[C@@]4(C)O[C@H]4C(=O)C3=C2O)C=C1

InChI Identifier

InChI=1S/C38H34O18/c1-6-12(31(48)49)32(50)52-34-36(3)22(28(47)30-38(34,5)56-30)26(45)20-16(54-36)10-8-14(24(20)43)13-7-9-15-19(23(13)42)25(44)21-27(46)29-37(4,55-29)33(35(21,2)53-15)51-18(41)11-17(39)40/h7-10,12,29-30,33-34,42-45H,6,11H2,1-5H3,(H,39,40)(H,48,49)/t12?,29-,30-,33+,34+,35+,36+,37-,38-/m0/s1

InChI Key

LAHOZMDSUWLRDY-JNEPIJITSA-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
Cryptosporiopsis sp.	NPAtlas	25030552

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	2.8	ALOGPS
logP	2.59	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.09	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	285.78 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	182.56 m³·mol⁻¹	ChemAxon
Polarizability	75.07 Å³	ChemAxon
Number of Rings	8	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

NPAtlas ID

NPA001897

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145720532

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Greco C, de Mattos-Shipley K, Bailey AM, Mulholland NP, Vincent JL, Willis CL, Cox RJ, Simpson TJ: Structure revision of cryptosporioptides and determination of the genetic basis for dimeric xanthone biosynthesis in fungi. Chem Sci. 2019 Jan 21;10(10):2930-2939. doi: 10.1039/c8sc05126g. eCollection 2019 Mar 14. [PubMed:30996871 ]

Showing NP-Card for Cryptosporioptide B (NP0013068)

MOL for NP0013068 (Cryptosporioptide B)

3D MOL for NP0013068 (Cryptosporioptide B)

3D SDF for NP0013068 (Cryptosporioptide B)

3D-SDF for NP0013068 (Cryptosporioptide B)

PDB for NP0013068 (Cryptosporioptide B)

3D PDB for NP0013068 (Cryptosporioptide B)

SMILES for NP0013068 (Cryptosporioptide B)

INCHI for NP0013068 (Cryptosporioptide B)

Structure for NP0013068 (Cryptosporioptide B)

3D Structure for NP0013068 (Cryptosporioptide B)