NP-MRD: Showing NP-Card for Blennolide J (NP0013658)

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Record Information

Version

2.0

Created at

2021-01-05 22:57:46 UTC

Updated at

2021-07-15 17:15:06 UTC

NP-MRD ID

NP0013658

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Blennolide J

Provided By

NPAtlas

Description

Blennolide J is found in Setophoma and Setophoma terrestris. Blennolide J was first documented in 2015 (PMID: 25574154). Based on a literature review very few articles have been published on Blennolide J.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106583D          

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M  END

     RDKit          3D

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 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  6
 39 40  2  0
 39 41  1  0
 41 42  1  0
 38 43  1  0
 20 44  2  0
 44 45  1  0
 17 46  1  0
 46  5  1  0
 11  6  1  0
 44 16  1  0
 26 21  1  0
 38 30  1  0
 43 24  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  6 50  1  6
 10 51  1  0
 10 52  1  0
 11 53  1  1
 12 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 18 59  1  0
 19 60  1  0
 22 61  1  0
 23 62  1  0
 27 63  1  0
 29 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  6
 35 68  1  0
 35 69  1  0
 35 70  1  0
 36 71  1  6
 37 72  1  0
 42 73  1  0
 42 74  1  0
 42 75  1  0
 45 76  1  0
M  END


  Mrv1652307042106583D          

 76 81  0  0  0  0            999 V2000
    6.0510    3.0616    2.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6323    2.1610    1.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938    0.8235    1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548    0.3906    2.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5096   -0.1009    0.1911 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6711   -0.5564   -0.6676 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3378    0.5939   -1.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5829    0.6677   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2264    1.7443   -0.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9725   -0.7107   -0.1628 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6592   -1.4105    0.0430 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7585   -2.7423   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551   -1.2376    0.7909 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5258   -1.6254    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -2.8053   -0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -0.5526   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428    0.6229   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158    1.6762   -1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581    1.5380   -1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    0.3713   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    0.3428   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    0.3911   -2.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947    0.3718   -2.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893    0.3007   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395    0.2471   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547    0.2694   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923    0.2201    1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452    0.1181    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685    0.0681    2.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2548    0.0441    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1252   -0.0751    1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7227   -0.6948    2.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4804    0.5672    1.7491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4296    1.5482    0.6157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4801    2.6665    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0611    0.9646   -0.7087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1683    0.3725   -1.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8884    0.0178   -0.6633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3590   -1.4029   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8837   -2.0336   -1.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2593   -2.0426   -0.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6148   -3.3931   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9716    0.2878   -1.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168   -0.6934   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789   -1.8325   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    0.6884   -0.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268    2.6393    3.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720    3.8782    2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9806    3.5689    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211   -1.0557   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731   -0.6503    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5761   -1.1722   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4522   -1.5729    1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7936   -3.1164   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4942   -2.5675   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0083   -3.4617   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343   -0.9213    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3918   -2.1276    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623    2.5885   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973    2.3816   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    0.4472   -3.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    0.4114   -3.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311    0.1704    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669    0.7505    2.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2355   -0.2118    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5865    1.1680    2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4439    1.9884    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3298    2.6636    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5021    2.5569    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9111    3.6304    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7424    1.8306   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4323    0.8709   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9831   -3.8999    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3817   -3.4082   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6912   -3.9094   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301   -2.6974    0.1217 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
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
 20 44  2  0  0  0  0
 44 45  1  0  0  0  0
 17 46  1  0  0  0  0
 46  5  1  0  0  0  0
 11  6  1  0  0  0  0
 44 16  1  0  0  0  0
 26 21  1  0  0  0  0
 38 30  1  0  0  0  0
 43 24  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  6 50  1  6  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 11 53  1  1  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 27 63  1  0  0  0  0
 29 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  6  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 36 71  1  6  0  0  0
 37 72  1  0  0  0  0
 42 73  1  0  0  0  0
 42 74  1  0  0  0  0
 42 75  1  0  0  0  0
 45 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(O[C@@]3(C(=O)OC([H])([H])[H])C(=C2O[H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]3([H])O[H])=C([H])C([H])=C1C1=C(O[H])C2=C(O[C@@](C(=O)OC([H])([H])[H])(C([H])([H])C2=O)[C@@]2([H])OC(=O)C([H])([H])[C@]2([H])C([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O14/c1-12-9-16(33)23-26(38)22-19(46-32(23,27(12)39)30(41)43-4)8-6-15(25(22)37)14-5-7-18-21(24(14)36)17(34)11-31(45-18,29(40)42-3)28-13(2)10-20(35)44-28/h5-8,12-13,27-28,36-39H,9-11H2,1-4H3/t12-,13+,27+,28+,31+,32+/m1/s1

> <INCHI_KEY>
IRTSNPJRIJTNNN-PEBQPOLJSA-N

> <FORMULA>
C32H30O14

> <MOLECULAR_WEIGHT>
638.578

> <EXACT_MASS>
638.163555646

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
63.07748407498555

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3R,4S,4aS)-4,8,9-trihydroxy-7-[(2S)-5-hydroxy-2-(methoxycarbonyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-3-methyl-1-oxo-2,3,4,4a-tetrahydro-1H-xanthene-4a-carboxylate

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.4042530236666675

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.128188158197998

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.100175905461866

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4941477970010704

> <JCHEM_POLAR_SURFACE_AREA>
212.41999999999996

> <JCHEM_REFRACTIVITY>
153.87900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3R,4S,4aS)-4,8,9-trihydroxy-7-[(2S)-5-hydroxy-2-(methoxycarbonyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-1-benzopyran-6-yl]-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
    6.0510    3.0616    2.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6323    2.1610    1.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938    0.8235    1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548    0.3906    2.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5096   -0.1009    0.1911 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6711   -0.5564   -0.6676 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3378    0.5939   -1.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5829    0.6677   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2264    1.7443   -0.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9725   -0.7107   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6592   -1.4105    0.0430 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7585   -2.7423   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551   -1.2376    0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258   -1.6254    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -2.8053   -0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -0.5526   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428    0.6229   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158    1.6762   -1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581    1.5380   -1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    0.3713   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    0.3428   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    0.3911   -2.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947    0.3718   -2.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893    0.3007   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395    0.2471   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547    0.2694   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923    0.2201    1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452    0.1181    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685    0.0681    2.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2548    0.0441    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1252   -0.0751    1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7227   -0.6948    2.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4804    0.5672    1.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4296    1.5482    0.6157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4801    2.6665    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0611    0.9646   -0.7087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1683    0.3725   -1.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8884    0.0178   -0.6633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3590   -1.4029   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8837   -2.0336   -1.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2593   -2.0426   -0.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6148   -3.3931   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9716    0.2878   -1.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168   -0.6934   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789   -1.8325   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    0.6884   -0.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268    2.6393    3.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720    3.8782    2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9806    3.5689    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211   -1.0557   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731   -0.6503    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5761   -1.1722   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4522   -1.5729    1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7936   -3.1164   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4942   -2.5675   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0083   -3.4617   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343   -0.9213    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3918   -2.1276    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623    2.5885   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973    2.3816   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    0.4472   -3.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    0.4114   -3.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311    0.1704    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669    0.7505    2.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2355   -0.2118    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5865    1.1680    2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4439    1.9884    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3298    2.6636    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5021    2.5569    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9111    3.6304    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7424    1.8306   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4323    0.8709   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9831   -3.8999    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3817   -3.4082   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6912   -3.9094   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301   -2.6974    0.1217 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
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  6
 39 40  2  0
 39 41  1  0
 41 42  1  0
 38 43  1  0
 20 44  2  0
 44 45  1  0
 17 46  1  0
 46  5  1  0
 11  6  1  0
 44 16  1  0
 26 21  1  0
 38 30  1  0
 43 24  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  6 50  1  6
 10 51  1  0
 10 52  1  0
 11 53  1  1
 12 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 18 59  1  0
 19 60  1  0
 22 61  1  0
 23 62  1  0
 27 63  1  0
 29 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  6
 35 68  1  0
 35 69  1  0
 35 70  1  0
 36 71  1  6
 37 72  1  0
 42 73  1  0
 42 74  1  0
 42 75  1  0
 45 76  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       6.051   3.062   2.323  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.632   2.161   1.339  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.994   0.824   1.279  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.755   0.391   2.180  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.510  -0.101   0.191  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.671  -0.556  -0.668  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.338   0.594  -1.121  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.583   0.668  -0.530  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.226   1.744  -0.360  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.973  -0.711  -0.163  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.659  -1.411   0.043  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.758  -2.742  -0.700  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.755  -1.238   0.791  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.526  -1.625   0.062  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.153  -2.805  -0.153  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.682  -0.553  -0.447  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.343   0.623  -0.794  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.616   1.676  -1.280  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.258   1.538  -1.410  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.593   0.371  -1.067  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.831   0.343  -1.256  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.434   0.391  -2.482  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.795   0.372  -2.643  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.589   0.301  -1.526  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.039   0.247  -0.254  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.655   0.269  -0.120  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.092   0.220   1.116  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.945   0.118   0.868  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.469   0.068   2.158  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.255   0.044   0.685  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.125  -0.075   1.841  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.723  -0.695   2.851  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.480   0.567   1.749  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.430   1.548   0.616  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.480   2.667   0.993  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.061   0.965  -0.709  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.168   0.373  -1.321  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.888   0.018  -0.663  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.359  -1.403  -0.877  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.884  -2.034  -1.863  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.259  -2.043  -0.074  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.615  -3.393  -0.394  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.972   0.288  -1.676  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.317  -0.693  -0.577  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.679  -1.833  -0.239  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.696   0.688  -0.640  0.00  0.00           O+0
HETATM   47  H   UNK     0       6.127   2.639   3.324  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.272   3.878   2.353  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.981   3.569   1.967  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.221  -1.056  -1.555  0.00  0.00           H+0
HETATM   51  H   UNK     0       9.573  -0.650   0.768  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.576  -1.172  -0.990  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.452  -1.573   1.109  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.794  -3.116  -0.679  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.494  -2.567  -1.771  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.008  -3.462  -0.308  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.434  -0.921   1.827  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.392  -2.128   0.974  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.162   2.588  -1.545  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.697   2.382  -1.796  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.768   0.447  -3.361  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.228   0.411  -3.610  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.331   0.170   2.029  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.767   0.751   2.862  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.236  -0.212   1.674  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.587   1.168   2.684  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.444   1.988   0.517  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.330   2.664   2.076  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.502   2.557   0.475  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.911   3.630   0.670  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.742   1.831  -1.361  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.432   0.871  -2.122  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.983  -3.900   0.521  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.382  -3.408  -1.197  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.691  -3.909  -0.737  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.930  -2.697   0.122  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13   46                                             
CONECT    6    5    7   11   50                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   51   52                                             
CONECT   11   10   12    6   53                                             
CONECT   12   11   54   55   56                                             
CONECT   13    5   14   57   58                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   44                                                  
CONECT   17   16   18   46                                                  
CONECT   18   17   19   59                                                  
CONECT   19   18   20   60                                                  
CONECT   20   19   21   44                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   61                                                  
CONECT   23   22   24   62                                                  
CONECT   24   23   25   43                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27   21                                                  
CONECT   27   26   63                                                       
CONECT   28   25   29   30                                                  
CONECT   29   28   64                                                       
CONECT   30   28   31   38                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   65   66                                             
CONECT   34   33   35   36   67                                             
CONECT   35   34   68   69   70                                             
CONECT   36   34   37   38   71                                             
CONECT   37   36   72                                                       
CONECT   38   36   39   43   30                                             
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   73   74   75                                             
CONECT   43   38   24                                                       
CONECT   44   20   45   16                                                  
CONECT   45   44   76                                                       
CONECT   46   17    5                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    6                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   27                                                            
CONECT   64   29                                                            
CONECT   65   33                                                            
CONECT   66   33                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   35                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   42                                                            
CONECT   74   42                                                            
CONECT   75   42                                                            
CONECT   76   45                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  162    0
END

RDKit          3D

76 81  0  0  0  0  0  0  0  0999 V2000
    6.0510    3.0616    2.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6323    2.1610    1.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938    0.8235    1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548    0.3906    2.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5096   -0.1009    0.1911 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6711   -0.5564   -0.6676 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3378    0.5939   -1.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5829    0.6677   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2264    1.7443   -0.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9725   -0.7107   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6592   -1.4105    0.0430 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7585   -2.7423   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551   -1.2376    0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258   -1.6254    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -2.8053   -0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -0.5526   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428    0.6229   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158    1.6762   -1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581    1.5380   -1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    0.3713   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    0.3428   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    0.3911   -2.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947    0.3718   -2.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893    0.3007   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395    0.2471   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547    0.2694   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923    0.2201    1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452    0.1181    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685    0.0681    2.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2548    0.0441    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1252   -0.0751    1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7227   -0.6948    2.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4804    0.5672    1.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4296    1.5482    0.6157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4801    2.6665    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0611    0.9646   -0.7087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1683    0.3725   -1.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8884    0.0178   -0.6633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3590   -1.4029   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8837   -2.0336   -1.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2593   -2.0426   -0.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6148   -3.3931   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9716    0.2878   -1.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168   -0.6934   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789   -1.8325   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    0.6884   -0.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268    2.6393    3.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720    3.8782    2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9806    3.5689    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211   -1.0557   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731   -0.6503    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5761   -1.1722   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4522   -1.5729    1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7936   -3.1164   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4942   -2.5675   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0083   -3.4617   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343   -0.9213    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3918   -2.1276    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623    2.5885   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973    2.3816   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    0.4472   -3.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    0.4114   -3.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311    0.1704    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669    0.7505    2.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2355   -0.2118    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5865    1.1680    2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4439    1.9884    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3298    2.6636    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5021    2.5569    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9111    3.6304    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7424    1.8306   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4323    0.8709   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9831   -3.8999    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3817   -3.4082   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6912   -3.9094   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301   -2.6974    0.1217 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
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
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  5 13  1  0
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 34 35  1  0
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 20 44  2  0
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 46  5  1  0
 11  6  1  0
 44 16  1  0
 26 21  1  0
 38 30  1  0
 43 24  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  6 50  1  6
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 10 52  1  0
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 42 73  1  0
 42 74  1  0
 42 75  1  0
 45 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (3R,4S,4as)-4,8,9-trihydroxy-7-[(2S)-5-hydroxy-2-(methoxycarbonyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-3-methyl-1-oxo-2,3,4,4a-tetrahydro-1H-xanthene-4a-carboxylic acid	Generator

Chemical Formula

C₃₂H₃₀O₁₄

Average Mass

638.5780 Da

Monoisotopic Mass

638.16356 Da

IUPAC Name

methyl (3R,4S,4aS)-4,8,9-trihydroxy-7-[(2S)-5-hydroxy-2-(methoxycarbonyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-3-methyl-1-oxo-2,3,4,4a-tetrahydro-1H-xanthene-4a-carboxylate

Traditional Name

methyl (3R,4S,4aS)-4,8,9-trihydroxy-7-[(2S)-5-hydroxy-2-(methoxycarbonyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-1-benzopyran-6-yl]-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(CC(=O)C2=C(O1)C=CC(=C2O)C1=C(O)C2=C(O[C@@]3([C@@H](O)[C@H](C)CC(=O)C3=C2O)C(=O)OC)C=C1)[C@H]1OC(=O)C[C@@H]1C

InChI Identifier

InChI=1S/C32H30O14/c1-12-9-16(33)23-26(38)22-19(46-32(23,27(12)39)30(41)43-4)8-6-15(25(22)37)14-5-7-18-21(24(14)36)17(34)11-31(45-18,29(40)42-3)28-13(2)10-20(35)44-28/h5-8,12-13,27-28,36-39H,9-11H2,1-4H3/t12-,13+,27+,28+,31+,32+/m1/s1

InChI Key

IRTSNPJRIJTNNN-PEBQPOLJSA-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
Setophoma	NPAtlas	25574154
Setophoma terrestris	LOTUS Database	35616633

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	2.4	ALOGPS
logP	2.4	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	5.1	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	212.42 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	153.88 m³·mol⁻¹	ChemAxon
Polarizability	63.08 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA002325

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440051

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122380351

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

El-Elimat T, Figueroa M, Raja HA, Graf TN, Swanson SM, Falkinham JO 3rd, Wani MC, Pearce CJ, Oberlies NH: Biosynthetically Distinct Cytotoxic Polyketides from Setophoma terrestris. European J Org Chem. 2015 Jan 1;2015(1):109-121. doi: 10.1002/ejoc.201402984. [PubMed:25574154 ]

Showing NP-Card for Blennolide J (NP0013658)

MOL for NP0013658 (Blennolide J)

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3D-SDF for NP0013658 (Blennolide J)

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3D PDB for NP0013658 (Blennolide J)

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INCHI for NP0013658 (Blennolide J)

Structure for NP0013658 (Blennolide J)

3D Structure for NP0013658 (Blennolide J)