NP-MRD: Showing NP-Card for Cryptosporioptide (NP0011752)

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Record Information

Version

2.0

Created at

2021-01-05 21:20:44 UTC

Updated at

2021-07-15 17:09:49 UTC

NP-MRD ID

NP0011752

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cryptosporioptide

Provided By

NPAtlas

Description

Cryptosporioptide is found in Cryptosporiopsis sp. Cryptosporioptide was first documented in 2013 (PMID: 23642454). Based on a literature review very few articles have been published on (1aR,2R,2aR,9aR)-6-[(1aR,2R,2aR,9aR)-7,8-dihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxy]-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 1-methyl propanedioate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121563D          

 90 97  0  0  0  0            999 V2000
  -11.1698    2.0551   -1.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0331    1.2461   -1.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0840    1.0469   -2.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2276    1.6272   -3.6539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9115    0.1431   -2.2847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7813   -0.1173   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5761    0.4485   -0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8764   -0.9235   -0.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7406   -1.1714    1.1628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5264   -0.6224    1.7788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0363    0.1414    3.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8133    0.2819    1.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676    0.3145    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762    1.3501    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    1.3517   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792    0.3895    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    0.5046    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    0.5205    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    0.6731    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293    0.8192    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710    0.8032   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    0.6503   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.6327   -1.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266    1.0081   -2.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    0.9933   -3.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235    1.2062   -2.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286    1.3854   -3.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225    1.8581   -4.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336    1.0145   -3.9842 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8247   -0.4166   -3.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3709    0.6523   -2.8701 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9061    0.6263   -2.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8852    0.8926   -1.4974 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0574   -0.3019   -0.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9238   -0.2871    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5050    0.8019    0.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410   -1.5011    1.2428 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0491   -1.0749    2.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6151   -0.3092    3.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3797   -1.4442    2.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1765   -0.9798    3.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4845    1.3781   -1.3418 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5721    2.9407   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792    0.9637   -0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2097    0.7316    3.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3626   -0.5903    3.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8082    0.8394    2.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644    2.1238   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391    2.1537   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449    0.4209    2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    0.6969    2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    0.7046   -2.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332    0.4086   -4.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0927    1.2765   -4.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2053    0.3075   -3.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2510   -0.1432   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2789    1.6425   -2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6482   -2.3081    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1674   -1.7906    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1179   -0.5740    3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3198   -1.7844    4.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6183   -0.1128    3.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    3.2870   -2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    3.2497   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1224    3.0915   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279   -1.6806    1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -2.6453    3.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2462   -3.8992    3.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9810   -2.4124    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1306   -3.6478    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3513   -1.9432    1.9353 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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  1  0  0  0  0
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M  END

     RDKit          3D

 90 97  0  0  0  0  0  0  0  0999 V2000
  -11.1698    2.0551   -1.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0331    1.2461   -1.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0840    1.0469   -2.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2276    1.6272   -3.6539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9115    0.1431   -2.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5761    0.4485   -0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5264   -0.6224    1.7788 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.6158    0.5205    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5293    0.8192    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3148    0.6503   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3266    1.0081   -2.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121563D          

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M  END
> <DATABASE_ID>
NP0011752

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(O[H])=C3C(=O)[C@]4([H])O[C@]4(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C(=O)OC([H])([H])[H])[C@@]3(OC2=C([H])C([H])=C1C1=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])([H])C(=O)OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H34O18/c1-35-23(29(47)31-37(3,55-31)33(35)51-19(41)11-17(39)49-5)27(45)21-15(53-35)9-7-13(25(21)43)14-8-10-16-22(26(14)44)28(46)24-30(48)32-38(4,56-32)34(36(24,2)54-16)52-20(42)12-18(40)50-6/h7-10,31-34,43-46H,11-12H2,1-6H3/t31-,32-,33+,34+,35+,36+,37-,38-/m0/s1

> <INCHI_KEY>
PWQAHOPTVKKMLO-ITMJCMDYSA-N

> <FORMULA>
C38H34O18

> <MOLECULAR_WEIGHT>
778.672

> <EXACT_MASS>
778.174514255

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
74.26245328464327

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1aR,2R,2aR,9aR)-6-[(1aR,2R,2aR,9aR)-7,8-dihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxy]-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 1-methyl propanedioate

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
1.8913195526666677

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.374584807353924

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.714728791919993

> <JCHEM_PKA_STRONGEST_BASIC>
-5.614324372235466

> <JCHEM_POLAR_SURFACE_AREA>
263.7799999999999

> <JCHEM_REFRACTIVITY>
182.92340000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1aR,2R,2aR,9aR)-6-[(1aR,2R,2aR,9aR)-7,8-dihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxy]-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 1-methyl propanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 97  0  0  0  0  0  0  0  0999 V2000
  -11.1698    2.0551   -1.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0331    1.2461   -1.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0840    1.0469   -2.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2276    1.6272   -3.6539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9115    0.1431   -2.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7813   -0.1173   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5761    0.4485   -0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8764   -0.9235   -0.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7406   -1.1714    1.1628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5264   -0.6224    1.7788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0363    0.1414    3.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8133    0.2819    1.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676    0.3145    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762    1.3501    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    1.3517   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792    0.3895    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    0.5046    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    0.5205    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    0.6731    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293    0.8192    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710    0.8032   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    0.6503   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.6327   -1.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266    1.0081   -2.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    0.9933   -3.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235    1.2062   -2.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286    1.3854   -3.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225    1.8581   -4.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336    1.0145   -3.9842 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8247   -0.4166   -3.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3709    0.6523   -2.8701 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9061    0.6263   -2.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8852    0.8926   -1.4974 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0574   -0.3019   -0.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9238   -0.2871    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5050    0.8019    0.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410   -1.5011    1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0491   -1.0749    2.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6151   -0.3092    3.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3797   -1.4442    2.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1765   -0.9798    3.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4845    1.3781   -1.3418 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5721    2.9407   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792    0.9637   -0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943   -0.6171    1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -1.6168    1.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -0.6510    1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3744   -1.6636    2.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637   -2.7265    2.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6746   -1.6645    2.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600   -2.7518    3.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874   -3.3181    3.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7441   -3.1540    2.6171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6616   -3.7018    1.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2799   -2.4986    1.4693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8070   -2.6105    1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9286    1.6762   -2.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9613    3.1296   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6931    2.0301   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0529   -0.7631   -2.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0296    0.6931   -2.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5784   -0.4717    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2097    0.7316    3.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3626   -0.5903    3.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8082    0.8394    2.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644    2.1238   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391    2.1537   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449    0.4209    2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    0.6969    2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    0.7046   -2.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332    0.4086   -4.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0927    1.2765   -4.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2053    0.3075   -3.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2510   -0.1432   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2789    1.6425   -2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488    1.7068   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482   -2.3081    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1674   -1.7906    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1179   -0.5740    3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3198   -1.7844    4.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6183   -0.1128    3.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    3.2870   -2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    3.2497   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1224    3.0915   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279   -1.6806    1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -2.6453    3.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2462   -3.8992    3.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9810   -2.4124    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1306   -3.6478    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3513   -1.9432    1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 33 42  1  0
 42 43  1  1
 42 44  1  0
 16 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  9  1  0
 50 10  1  0
 55 53  1  0
 47 13  1  0
 22 17  1  0
 42 26  1  0
 44 20  1  0
 31 29  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  5 60  1  0
  5 61  1  0
  9 62  1  1
 11 63  1  0
 11 64  1  0
 11 65  1  0
 14 66  1  0
 15 67  1  0
 18 68  1  0
 19 69  1  0
 23 70  1  0
 25 71  1  0
 29 72  1  6
 32 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  1
 37 77  1  0
 37 78  1  0
 41 79  1  0
 41 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                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0     -11.170   2.055  -1.671  0.00  0.00           C+0
HETATM    2  O   UNK     0     -10.033   1.246  -1.572  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.084   1.047  -2.556  0.00  0.00           C+0
HETATM    4  O   UNK     0      -9.228   1.627  -3.654  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.912   0.143  -2.285  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.781  -0.117  -0.838  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.576   0.449  -0.017  0.00  0.00           O+0
HETATM    8  O   UNK     0      -6.876  -0.924  -0.229  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.741  -1.171   1.163  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.526  -0.622   1.779  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.036   0.141   3.066  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.813   0.282   1.025  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.468   0.315   0.868  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.876   1.350   0.114  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.509   1.352  -0.030  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.679   0.390   0.528  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.761   0.505   0.377  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.616   0.521   1.439  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.970   0.673   1.281  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.529   0.819   0.005  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.671   0.803  -1.081  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.315   0.650  -0.918  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.476   0.633  -1.994  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.327   1.008  -2.377  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.540   0.993  -3.544  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.624   1.206  -2.505  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.229   1.385  -3.817  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.523   1.858  -4.768  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.634   1.014  -3.984  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.825  -0.417  -3.627  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.371   0.652  -2.870  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.906   0.626  -2.976  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.885   0.893  -1.497  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.057  -0.302  -0.719  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.924  -0.287   0.385  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.505   0.802   0.613  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.141  -1.501   1.243  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.049  -1.075   2.340  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.615  -0.309   3.266  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.380  -1.444   2.462  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.177  -0.980   3.556  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.484   1.378  -1.342  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.572   2.941  -1.175  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.879   0.964  -0.158  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.294  -0.617   1.261  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.559  -1.617   1.846  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.656  -0.651   1.425  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.374  -1.664   2.176  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.664  -2.727   2.786  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.675  -1.665   2.337  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.360  -2.752   3.049  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.787  -3.318   3.989  0.00  0.00           O+0
HETATM   53  C   UNK     0      -6.744  -3.154   2.617  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.662  -3.702   1.203  0.00  0.00           O+0
HETATM   55  C   UNK     0      -7.280  -2.499   1.469  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.807  -2.611   1.262  0.00  0.00           C+0
HETATM   57  H   UNK     0     -11.929   1.676  -2.402  0.00  0.00           H+0
HETATM   58  H   UNK     0     -10.961   3.130  -1.860  0.00  0.00           H+0
HETATM   59  H   UNK     0     -11.693   2.030  -0.668  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.053  -0.763  -2.895  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.030   0.693  -2.697  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.578  -0.472   1.567  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.210   0.732   3.493  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.363  -0.590   3.817  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.808   0.839   2.709  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.464   2.124  -0.347  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.039   2.154  -0.618  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.245   0.421   2.446  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.662   0.697   2.130  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.584   0.705  -2.931  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.733   0.409  -4.337  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.093   1.276  -4.938  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.205   0.308  -3.999  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.251  -0.143  -2.251  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.279   1.643  -2.711  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.549   1.707  -1.063  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.648  -2.308   0.668  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.167  -1.791   1.645  0.00  0.00           H+0
HETATM   79  H   UNK     0      12.118  -0.574   3.143  0.00  0.00           H+0
HETATM   80  H   UNK     0      11.320  -1.784   4.300  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.618  -0.113   3.982  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.077   3.287  -2.087  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.513   3.250  -1.160  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.122   3.091  -0.236  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.428  -1.681   1.719  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.588  -2.645   3.792  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.246  -3.899   3.277  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.981  -2.412   0.177  0.00  0.00           H+0
HETATM   89  H   UNK     0      -9.131  -3.648   1.451  0.00  0.00           H+0
HETATM   90  H   UNK     0      -9.351  -1.943   1.935  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   60   61                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   55   62                                             
CONECT   10    9   11   12   50                                             
CONECT   11   10   63   64   65                                             
CONECT   12   10   13                                                       
CONECT   13   12   14   47                                                  
CONECT   14   13   15   66                                                  
CONECT   15   14   16   67                                                  
CONECT   16   15   17   45                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   68                                                  
CONECT   19   18   20   69                                                  
CONECT   20   19   21   44                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23   17                                                  
CONECT   23   22   70                                                       
CONECT   24   21   25   26                                                  
CONECT   25   24   71                                                       
CONECT   26   24   27   42                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31   72                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33   29                                             
CONECT   32   31   73   74   75                                             
CONECT   33   31   34   42   76                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   77   78                                             
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   79   80   81                                             
CONECT   42   33   43   44   26                                             
CONECT   43   42   82   83   84                                             
CONECT   44   42   20                                                       
CONECT   45   16   46   47                                                  
CONECT   46   45   85                                                       
CONECT   47   45   48   13                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48   86                                                       
CONECT   50   48   51   10                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55   87                                             
CONECT   54   53   55                                                       
CONECT   55   54   56    9   53                                             
CONECT   56   55   88   89   90                                             
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62    9                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   23                                                            
CONECT   71   25                                                            
CONECT   72   29                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
CONECT   79   41                                                            
CONECT   80   41                                                            
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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  -10.0331    1.2461   -1.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2276    1.6272   -3.6539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9115    0.1431   -2.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7813   -0.1173   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5761    0.4485   -0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6710    0.8032   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    0.6503   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.6327   -1.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266    1.0081   -2.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6235    1.2062   -2.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286    1.3854   -3.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225    1.8581   -4.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336    1.0145   -3.9842 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8247   -0.4166   -3.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3709    0.6523   -2.8701 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9061    0.6263   -2.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8852    0.8926   -1.4974 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0574   -0.3019   -0.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9238   -0.2871    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5050    0.8019    0.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410   -1.5011    1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0491   -1.0749    2.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6151   -0.3092    3.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3797   -1.4442    2.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1765   -0.9798    3.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4845    1.3781   -1.3418 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5721    2.9407   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792    0.9637   -0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943   -0.6171    1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -1.6168    1.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -0.6510    1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3744   -1.6636    2.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637   -2.7265    2.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7874   -3.3181    3.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6616   -3.7018    1.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2799   -2.4986    1.4693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8070   -2.6105    1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9286    1.6762   -2.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0296    0.6931   -2.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3626   -0.5903    3.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8082    0.8394    2.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644    2.1238   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2449    0.4209    2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    0.6969    2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    0.7046   -2.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332    0.4086   -4.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0927    1.2765   -4.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2053    0.3075   -3.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2510   -0.1432   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1179   -0.5740    3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3198   -1.7844    4.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3513   -1.9432    1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 33 42  1  0
 42 43  1  1
 42 44  1  0
 16 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  9  1  0
 50 10  1  0
 55 53  1  0
 47 13  1  0
 22 17  1  0
 42 26  1  0
 44 20  1  0
 31 29  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  5 60  1  0
  5 61  1  0
  9 62  1  1
 11 63  1  0
 11 64  1  0
 11 65  1  0
 14 66  1  0
 15 67  1  0
 18 68  1  0
 19 69  1  0
 23 70  1  0
 25 71  1  0
 29 72  1  6
 32 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  1
 37 77  1  0
 37 78  1  0
 41 79  1  0
 41 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
(1AR,2R,2ar,9ar)-6-[(1ar,2R,2ar,9ar)-7,8-dihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxy]-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 1-methyl propanedioic acid	Generator

Chemical Formula

C₃₈H₃₄O₁₈

Average Mass

778.6720 Da

Monoisotopic Mass

778.17451 Da

IUPAC Name

(1aR,2R,2aR,9aR)-6-[(1aR,2R,2aR,9aR)-7,8-dihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxy]-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 1-methyl propanedioate

Traditional Name

(1aR,2R,2aR,9aR)-6-[(1aR,2R,2aR,9aR)-7,8-dihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxy]-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 1-methyl propanedioate

CAS Registry Number

Not Available

SMILES

COC(=O)CC(=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)OC)[C@@]4(C)O[C@H]4C(=O)C3=C2O)C=C1

InChI Identifier

InChI=1S/C38H34O18/c1-35-23(29(47)31-37(3,55-31)33(35)51-19(41)11-17(39)49-5)27(45)21-15(53-35)9-7-13(25(21)43)14-8-10-16-22(26(14)44)28(46)24-30(48)32-38(4,56-32)34(36(24,2)54-16)52-20(42)12-18(40)50-6/h7-10,31-34,43-46H,11-12H2,1-6H3/t31-,32-,33+,34+,35+,36+,37-,38-/m0/s1

InChI Key

PWQAHOPTVKKMLO-ITMJCMDYSA-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	23642454

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	2.82	ALOGPS
logP	1.89	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.71	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	263.78 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	182.92 m³·mol⁻¹	ChemAxon
Polarizability	74.26 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

NPA012881

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

145720549

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Saleem M, Tousif MI, Riaz N, Ahmed I, Schulz B, Ashraf M, Nasar R, Pescitelli G, Hussain H, Jabbar A, Shafiq N, Krohn K: Cryptosporioptide: a bioactive polyketide produced by an endophytic fungus Cryptosporiopsis sp. Phytochemistry. 2013 Sep;93:199-202. doi: 10.1016/j.phytochem.2013.03.018. Epub 2013 May 1. [PubMed:23642454 ]

Showing NP-Card for Cryptosporioptide (NP0011752)

MOL for NP0011752 (Cryptosporioptide)

3D MOL for NP0011752 (Cryptosporioptide)

3D SDF for NP0011752 (Cryptosporioptide)

3D-SDF for NP0011752 (Cryptosporioptide)

PDB for NP0011752 (Cryptosporioptide)

3D PDB for NP0011752 (Cryptosporioptide)

SMILES for NP0011752 (Cryptosporioptide)

INCHI for NP0011752 (Cryptosporioptide)

Structure for NP0011752 (Cryptosporioptide)

3D Structure for NP0011752 (Cryptosporioptide)