NP-MRD: Showing NP-Card for JBIR-97 (NP0009383)

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Record Information

Version

2.0

Created at

2020-12-09 06:46:56 UTC

Updated at

2021-07-15 17:03:06 UTC

NP-MRD ID

NP0009383

Secondary Accession Numbers

None

Natural Product Identification

Common Name

JBIR-97

Provided By

NPAtlas

Description

JBIR-97 is found in Tritirachium. JBIR-97 was first documented in 2010 (PMID: 20683450). Based on a literature review very few articles have been published on methyl (17S)-27-(acetyloxy)-8,13,15,20,22-pentahydroxy-29-methyl-11,18-dioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]Nonacosa-3,5(14),12,15,19,21(26),22,24,28-nonaene-7-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106353D          

 73 79  0  0  0  0            999 V2000
    6.6316    0.8065   -3.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    0.2534   -2.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738   -0.0942   -2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.0842   -3.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -0.6838   -0.8581 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9243   -0.8894   -1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -0.2619   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -0.5430   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871    0.1350    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614    1.0445    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    1.3356    1.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    2.2418    2.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378    0.6672    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    0.9002    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    1.8280    1.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720    0.2855    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0234   -0.7439    0.1992 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.2703   -4.2473   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169   -3.4221    0.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521    0.1128    0.5199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4245   -0.1179    1.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7710    0.8592    4.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201   -0.3131   -0.3973 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.2769    3.6744   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2680    1.4923   -2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0844   -0.9831   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0634   -2.0028   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560   -1.2435    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641   -5.2029   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -4.0703   -2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619   -4.2872   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486   -1.0663    2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050    1.9031    4.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155    0.1853    4.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    0.6820    4.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610    0.0337   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073   -1.4121   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 41 45  1  6  0  0  0
 16  5  1  0  0  0  0
 43 23  1  0  0  0  0
 21  5  1  0  0  0  0
 41 26  1  0  0  0  0
 13  7  1  0  0  0  0
 35 29  1  0  0  0  0
 45  9  1  0  0  0  0
  1 46  1  0  0  0  0
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  1 48  1  0  0  0  0
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 15 51  1  0  0  0  0
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 44 70  1  0  0  0  0
 44 71  1  0  0  0  0
 45 72  1  0  0  0  0
 45 73  1  0  0  0  0
M  END

     RDKit          3D

 73 79  0  0  0  0  0  0  0  0999 V2000
    6.6316    0.8065   -3.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    0.2534   -2.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738   -0.0942   -2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.0842   -3.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -0.6838   -0.8581 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9243   -0.8894   -1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -0.2619   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -0.5430   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2652    1.3356    1.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6459    0.9002    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    1.8280    1.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9952    0.5467    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3252    1.6872    0.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5221   -1.6955   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670   -1.9650   -0.6401 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5647   -2.6952    0.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
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 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 41 45  1  6
 16  5  1  0
 43 23  1  0
 21  5  1  0
 41 26  1  0
 13  7  1  0
 35 29  1  0
 45  9  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  8 49  1  0
 12 50  1  0
 15 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  6
 22 57  1  0
 23 58  1  1
 28 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 36 64  1  1
 39 65  1  0
 39 66  1  0
 39 67  1  0
 42 68  1  0
 44 69  1  0
 44 70  1  0
 44 71  1  0
 45 72  1  0
 45 73  1  0
M  END


  Mrv1652306242106353D          

 73 79  0  0  0  0            999 V2000
    6.6316    0.8065   -3.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    0.2534   -2.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738   -0.0942   -2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.0842   -3.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -0.6838   -0.8581 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9243   -0.8894   -1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -0.2619   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -0.5430   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871    0.1350    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614    1.0445    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    1.3356    1.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    2.2418    2.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378    0.6672    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    0.9002    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    1.8280    1.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720    0.2855    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952    0.5467    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3252    1.6872    0.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256   -0.5956    0.4275 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5221   -1.6955   -0.4649 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0670   -1.9650   -0.6401 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5647   -2.6952    0.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148    1.8357    1.8905 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.1834    2.0855   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4038    1.8112   -1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5187    3.1813   -1.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4107    1.0171   -1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2850   -0.3740   -1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1919   -0.9312   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695   -0.0993   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0234   -0.7439    0.1992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6165   -1.8043   -0.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922   -3.1145   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703   -4.2473   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8521    0.1128    0.5199 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.7201   -0.3131   -0.3973 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3881    1.5655   -3.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8713    1.3682   -4.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    0.0382   -4.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -1.2685   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    2.6714    2.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    1.4371    2.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8733   -0.1498    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277   -0.9894    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9593   -2.6500   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0612   -1.6446   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422   -2.5792   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842   -3.3081    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202    2.5674    2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123    3.9600    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2769    3.6744   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2680    1.4923   -2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0844   -0.9831   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0634   -2.0028   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560   -1.2435    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641   -5.2029   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -4.0703   -2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619   -4.2872   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486   -1.0663    2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050    1.9031    4.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155    0.1853    4.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    0.6820    4.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610    0.0337   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073   -1.4121   -0.4053 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  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 30 32  1  0  0  0  0
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 37 38  1  0  0  0  0
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 16  5  1  0  0  0  0
 43 23  1  0  0  0  0
 21  5  1  0  0  0  0
 41 26  1  0  0  0  0
 13  7  1  0  0  0  0
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 45  9  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  8 49  1  0  0  0  0
 12 50  1  0  0  0  0
 15 51  1  0  0  0  0
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 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
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 28 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
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 36 64  1  1  0  0  0
 39 65  1  0  0  0  0
 39 66  1  0  0  0  0
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 42 68  1  0  0  0  0
 44 69  1  0  0  0  0
 44 70  1  0  0  0  0
 44 71  1  0  0  0  0
 45 72  1  0  0  0  0
 45 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009383

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(O[H])=C3C(=O)[C@@]4([H])C(=C([H])[C@@]3(C([H])([H])C3=C4C(O[H])=C4C(O[H])=C5C(=O)C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]5(OC4=C3[H])C(=O)OC([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C2=C([H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H28O12/c1-12-10-32-11-14-9-18-23(29(41)24-17(36)7-8-19(37)33(24,45-18)31(42)43-3)26(38)21(14)20(12)27(39)25(32)28(40)22-15(5-4-6-16(22)35)30(32)44-13(2)34/h4-6,9-10,19-20,30,35,37-38,40-41H,7-8,11H2,1-3H3/t19-,20+,30-,32+,33-/m1/s1

> <INCHI_KEY>
XJLSYLMIJJHRIP-NWNXXEBJSA-N

> <FORMULA>
C33H28O12

> <MOLECULAR_WEIGHT>
616.575

> <EXACT_MASS>
616.158076342

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
62.65895216574805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,7S,8R,17S,27R)-27-(acetyloxy)-8,13,15,20,22-pentahydroxy-29-methyl-11,18-dioxo-6-oxaheptacyclo[15.10.2.0^{1,19}.0^{3,16}.0^{5,14}.0^{7,12}.0^{21,26}]nonacosa-3(16),4,12,14,19,21,23,25,28-nonaene-7-carboxylate

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.6267986766666667

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.680866902553285

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.959883949624376

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4047796540064823

> <JCHEM_POLAR_SURFACE_AREA>
197.11999999999998

> <JCHEM_REFRACTIVITY>
157.32920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,7S,8R,17S,27R)-27-(acetyloxy)-8,13,15,20,22-pentahydroxy-29-methyl-11,18-dioxo-6-oxaheptacyclo[15.10.2.0^{1,19}.0^{3,16}.0^{5,14}.0^{7,12}.0^{21,26}]nonacosa-3(16),4,12,14,19,21,23,25,28-nonaene-7-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 79  0  0  0  0  0  0  0  0999 V2000
    6.6316    0.8065   -3.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    0.2534   -2.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738   -0.0942   -2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.0842   -3.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -0.6838   -0.8581 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9243   -0.8894   -1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -0.2619   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -0.5430   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871    0.1350    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614    1.0445    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    1.3356    1.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    2.2418    2.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378    0.6672    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    0.9002    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    1.8280    1.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720    0.2855    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952    0.5467    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3252    1.6872    0.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256   -0.5956    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5221   -1.6955   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5647   -2.6952    0.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148    1.8357    1.8905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9920    2.4310    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757    3.6291    0.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1834    2.0855   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933    3.4612   -0.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5187    3.1813   -1.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4107    1.0171   -1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2850   -0.3740   -1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1919   -0.9312   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695   -0.0993   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0234   -0.7439    0.1992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6165   -1.8043   -0.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922   -3.1145   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703   -4.2473   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169   -3.4221    0.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521    0.1128    0.5199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4245   -0.1179    1.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790    0.8002    2.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710    0.8592    4.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201   -0.3131   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3881    1.5655   -3.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8713    1.3682   -4.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    0.0382   -4.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -1.2685   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    2.6714    2.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    1.4371    2.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8733   -0.1498    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277   -0.9894    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9593   -2.6500   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0612   -1.6446   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422   -2.5792   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842   -3.3081    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202    2.5674    2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123    3.9600    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2769    3.6744   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2680    1.4923   -2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0844   -0.9831   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0634   -2.0028   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560   -1.2435    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641   -5.2029   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -4.0703   -2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619   -4.2872   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7073   -1.4121   -0.4053 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  6
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  9 10  2  0
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 37 38  1  0
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 44 71  1  0
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 45 73  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.632   0.807  -3.511  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.096   0.253  -2.323  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.774  -0.094  -2.174  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001   0.084  -3.133  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.278  -0.684  -0.858  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.924  -0.889  -1.005  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.910  -0.262  -0.341  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.574  -0.543  -0.637  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.387   0.135   0.082  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.061   1.044   1.045  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.265   1.336   1.352  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.505   2.242   2.312  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.238   0.667   0.643  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.646   0.900   0.881  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.994   1.828   1.880  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.572   0.286   0.206  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.995   0.547   0.562  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.325   1.687   0.947  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.926  -0.596   0.428  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.522  -1.696  -0.465  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.067  -1.965  -0.640  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.565  -2.695   0.412  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.015   1.836   1.891  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.992   2.431   0.932  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.876   3.629   0.566  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.079   1.575   0.441  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.183   2.086  -0.080  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.293   3.461  -0.158  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.273   1.256  -0.560  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.404   1.811  -1.157  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.519   3.181  -1.251  0.00  0.00           O+0
HETATM   32  C   UNK     0      -7.411   1.017  -1.656  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.285  -0.374  -1.556  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.192  -0.931  -0.977  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.170  -0.099  -0.470  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.023  -0.744   0.199  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.616  -1.804  -0.667  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.692  -3.115  -0.233  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.270  -4.247  -1.124  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.117  -3.422   0.927  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.852   0.113   0.520  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.425  -0.118   1.961  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.779   0.800   2.666  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.771   0.859   4.153  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.720  -0.313  -0.397  0.00  0.00           C+0
HETATM   46  H   UNK     0       7.388   1.565  -3.197  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.871   1.368  -4.090  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.099   0.038  -4.155  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.356  -1.268  -1.406  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.228   2.671   2.767  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.497   1.437   2.674  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.873  -0.150   0.006  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.228  -0.989   1.430  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.959  -2.650  -0.021  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.061  -1.645  -1.459  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.942  -2.579  -1.562  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.284  -3.308   0.759  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.520   2.567   2.523  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.412   3.960   0.725  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.277   3.674  -1.655  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.268   1.492  -2.110  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.084  -0.983  -1.953  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.063  -2.003  -0.884  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.356  -1.244   1.156  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.664  -5.203  -0.747  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.679  -4.070  -2.154  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.162  -4.287  -1.191  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.649  -1.066   2.459  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.105   1.903   4.414  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.515   0.185   4.593  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.765   0.682   4.585  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.961   0.034  -1.404  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.707  -1.412  -0.405  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   16   21                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   49                                                  
CONECT    9    8   10   45                                                  
CONECT   10    9   11   23                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   50                                                       
CONECT   13   11   14    7                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   51                                                       
CONECT   16   14   17    5                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   52   53                                             
CONECT   20   19   21   54   55                                             
CONECT   21   20   22    5   56                                             
CONECT   22   21   57                                                       
CONECT   23   10   24   43   58                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   41                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   59                                                       
CONECT   29   27   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   60                                                       
CONECT   32   30   33   61                                                  
CONECT   33   32   34   62                                                  
CONECT   34   33   35   63                                                  
CONECT   35   34   36   29                                                  
CONECT   36   35   37   41   64                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   65   66   67                                             
CONECT   40   38                                                            
CONECT   41   36   42   45   26                                             
CONECT   42   41   43   68                                                  
CONECT   43   42   44   23                                                  
CONECT   44   43   69   70   71                                             
CONECT   45   41    9   72   73                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    8                                                            
CONECT   50   12                                                            
CONECT   51   15                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   28                                                            
CONECT   60   31                                                            
CONECT   61   32                                                            
CONECT   62   33                                                            
CONECT   63   34                                                            
CONECT   64   36                                                            
CONECT   65   39                                                            
CONECT   66   39                                                            
CONECT   67   39                                                            
CONECT   68   42                                                            
CONECT   69   44                                                            
CONECT   70   44                                                            
CONECT   71   44                                                            
CONECT   72   45                                                            
CONECT   73   45                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  158    0
END

RDKit          3D

73 79  0  0  0  0  0  0  0  0999 V2000
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    2.9243   -0.8894   -1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5737   -0.5430   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0614    1.0445    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    1.3356    1.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    2.2418    2.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6459    0.9002    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    1.8280    1.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8521    0.1128    0.5199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4245   -0.1179    1.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790    0.8002    2.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710    0.8592    4.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201   -0.3131   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3881    1.5655   -3.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8713    1.3682   -4.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    0.0382   -4.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -1.2685   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9593   -2.6500   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0612   -1.6446   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422   -2.5792   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842   -3.3081    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202    2.5674    2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123    3.9600    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2769    3.6744   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2680    1.4923   -2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0844   -0.9831   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0634   -2.0028   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560   -1.2435    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641   -5.2029   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -4.0703   -2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619   -4.2872   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486   -1.0663    2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050    1.9031    4.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155    0.1853    4.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    0.6820    4.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610    0.0337   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073   -1.4121   -0.4053 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  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 41 45  1  6
 16  5  1  0
 43 23  1  0
 21  5  1  0
 41 26  1  0
 13  7  1  0
 35 29  1  0
 45  9  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  8 49  1  0
 12 50  1  0
 15 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  6
 22 57  1  0
 23 58  1  1
 28 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 36 64  1  1
 39 65  1  0
 39 66  1  0
 39 67  1  0
 42 68  1  0
 44 69  1  0
 44 70  1  0
 44 71  1  0
 45 72  1  0
 45 73  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (17S)-27-(acetyloxy)-8,13,15,20,22-pentahydroxy-29-methyl-11,18-dioxo-6-oxaheptacyclo[15.10.2.0,.0,.0,.0,.0,]nonacosa-3,5(14),12,15,19,21(26),22,24,28-nonaene-7-carboxylic acid	Generator

Chemical Formula

C₃₃H₂₈O₁₂

Average Mass

616.5750 Da

Monoisotopic Mass

616.15808 Da

IUPAC Name

methyl (1R,7S,8R,17S,27R)-27-(acetyloxy)-8,13,15,20,22-pentahydroxy-29-methyl-11,18-dioxo-6-oxaheptacyclo[15.10.2.0^{1,19}.0^{3,16}.0^{5,14}.0^{7,12}.0^{21,26}]nonacosa-3(16),4,12,14,19,21,23,25,28-nonaene-7-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C12OC3=C(C(O)=C4[C@@H]5C(C)=CC6(CC4=C3)C(OC(C)=O)C3=C(C(O)=CC=C3)C(O)=C6C5=O)C(O)=C1C(=O)CCC2O

InChI Identifier

InChI=1S/C33H28O12/c1-12-10-32-11-14-9-18-23(29(41)24-17(36)7-8-19(37)33(24,45-18)31(42)43-3)26(38)21(14)20(12)27(39)25(32)28(40)22-15(5-4-6-16(22)35)30(32)44-13(2)34/h4-6,9-10,19-20,30,35,37-38,40-41H,7-8,11H2,1-3H3/t19?,20-,30?,32?,33?/m0/s1

InChI Key

XJLSYLMIJJHRIP-NWNXXEBJSA-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
Tritirachium	NPAtlas	20683450

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	2.26	ALOGPS
logP	1.63	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.96	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	197.12 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	157.33 m³·mol⁻¹	ChemAxon
Polarizability	62.66 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA001476

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445631

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583502

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ueda JY, Takagi M, Shin-ya K: New xanthoquinodin-like compounds, JBIR-97, -98 and -99, obtained from marine sponge-derived fungus Tritirachium sp. SpB081112MEf2. J Antibiot (Tokyo). 2010 Oct;63(10):615-8. doi: 10.1038/ja.2010.92. Epub 2010 Aug 4. [PubMed:20683450 ]

Showing NP-Card for JBIR-97 (NP0009383)

MOL for NP0009383 (JBIR-97)

3D MOL for NP0009383 (JBIR-97)

3D SDF for NP0009383 (JBIR-97)

3D-SDF for NP0009383 (JBIR-97)

PDB for NP0009383 (JBIR-97)

3D PDB for NP0009383 (JBIR-97)

SMILES for NP0009383 (JBIR-97)

INCHI for NP0009383 (JBIR-97)

Structure for NP0009383 (JBIR-97)

3D Structure for NP0009383 (JBIR-97)