NP-MRD: Showing NP-Card for Versixanthone E (NP0014845)

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Record Information

Version

2.0

Created at

2021-01-05 23:53:58 UTC

Updated at

2021-07-15 17:18:21 UTC

NP-MRD ID

NP0014845

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Versixanthone E

Provided By

NPAtlas

Description

Versixanthone E is found in Aspergillus. Based on a literature review very few articles have been published on Versixanthone E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107083D          

 82 86  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -5.3277    0.5384   -4.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3337    2.9077    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1151   -1.7076   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6978   -1.7173    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9782   -2.3175   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6581   -4.2689   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9729   -3.7369    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2997   -3.8609    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318   -1.5188    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382   -2.8300   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639    1.8256    3.4346 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  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  1
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 32 33  2  0
 32 34  1  0
 34 35  1  0
 31 36  1  0
 36 37  2  0
 37 38  1  0
 36 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 22 46  2  0
 46 47  1  0
 19 48  1  0
 48 10  1  0
 46 18  1  0
 29 23  1  0
 44 31  1  0
 37 28  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  6
  7 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  1
  9 59  1  0
 14 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 20 65  1  0
 21 66  1  0
 24 67  1  0
 25 68  1  0
 27 69  1  0
 35 70  1  0
 35 71  1  0
 35 72  1  0
 38 73  1  0
 41 74  1  0
 41 75  1  0
 42 76  1  6
 43 77  1  0
 43 78  1  0
 43 79  1  0
 44 80  1  1
 45 81  1  0
 47 82  1  0
M  END


  Mrv1652307042107083D          

 82 86  0  0  0  0            999 V2000
    9.8002   -1.4249   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5642   -1.6528   -1.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668   -2.3953   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8153   -2.8379    0.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961   -2.6360   -1.2639 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2789   -1.5010   -1.0665 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9911   -0.2733   -1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910   -1.2888    0.3817 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1328   -0.9332    1.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672   -0.3790    0.7106 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2080    1.0205    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    1.6911   -0.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922    1.6931    0.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651    3.0350    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -0.5289    2.2023 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2011    0.0006    2.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110    0.1521    3.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.3337    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954   -0.0437    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736    0.2695   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874    0.9502   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8789    1.3397    0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    2.1109    1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616    3.3344    1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811    4.0477    2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345    3.5568    1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4008    4.3121    2.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4310    2.3398    1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098    1.5622    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    0.3376    0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6010   -0.1925   -0.2332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5264   -0.2204   -1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436    0.0379   -2.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5965   -0.5138   -2.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4396   -0.5125   -3.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7936    0.5975    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7182    1.7515    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9024    2.4511    1.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1306    0.0287   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0583    0.8059   -0.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3173   -1.4262   -0.0835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0673   -2.1786   -0.3321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2302   -3.6411    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8464   -1.5805    0.2753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7379   -2.4113    0.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439    1.0223    1.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    1.3569    3.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863   -0.7182   -0.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8123   -0.3630   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8494   -2.0912    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6548   -1.6152   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8128   -3.5131   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4365   -2.8228   -2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075   -1.7781   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234   -0.5898   -2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555    0.4408   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458    0.1226   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187   -2.3104    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -0.3196    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    3.4392   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105    3.6636    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4246    3.0057   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697    0.1488    2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -1.5452    2.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059   -0.0393   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769    1.1870   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489    3.6901    2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    5.0152    2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3363    4.2050    1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2802   -1.0261   -4.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104   -1.0664   -4.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3277    0.5384   -4.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3337    2.9077    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1151   -1.7076   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6978   -1.7173    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9782   -2.3175   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6581   -4.2689   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9729   -3.7369    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2997   -3.8609    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318   -1.5188    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382   -2.8300   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639    1.8256    3.4346 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  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 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
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 22 46  2  0  0  0  0
 46 47  1  0  0  0  0
 19 48  1  0  0  0  0
 48 10  1  0  0  0  0
 46 18  1  0  0  0  0
 29 23  1  0  0  0  0
 44 31  1  0  0  0  0
 37 28  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  6 54  1  6  0  0  0
  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
  7 57  1  0  0  0  0
  8 58  1  1  0  0  0
  9 59  1  0  0  0  0
 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 14 62  1  0  0  0  0
 15 63  1  0  0  0  0
 15 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 27 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 38 73  1  0  0  0  0
 41 74  1  0  0  0  0
 41 75  1  0  0  0  0
 42 76  1  6  0  0  0
 43 77  1  0  0  0  0
 43 78  1  0  0  0  0
 43 79  1  0  0  0  0
 44 80  1  1  0  0  0
 45 81  1  0  0  0  0
 47 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014845

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C2=C1C(O[H])=C1C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1(O2)C(=O)OC([H])([H])[H])C1=C(O[H])C2=C(O[C@@](C(=O)OC([H])([H])[H])(C([H])([H])C2=O)[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H34O15/c1-13-10-18(35)24-26(39)23-17(34)8-6-16(27(23)48-33(24,29(13)41)31(43)46-5)15-7-9-20-22(25(15)38)19(36)12-32(47-20,30(42)45-4)28(40)14(2)11-21(37)44-3/h6-9,13-14,28-29,34,38-41H,10-12H2,1-5H3/t13-,14-,28+,29+,32-,33+/m0/s1

> <INCHI_KEY>
ANHDBSILTQXAEQ-ZSIZJZIHSA-N

> <FORMULA>
C33H34O15

> <MOLECULAR_WEIGHT>
670.62

> <EXACT_MASS>
670.189770395

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
65.65786178886384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3S,4R,4aR)-4,8,9-trihydroxy-5-[(2S)-5-hydroxy-2-[(1R,2S)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-2-(methoxycarbonyl)-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>
2.11

> <JCHEM_LOGP>
1.8856759550000015

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.1854741310047

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.101129857242586

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4623913449687675

> <JCHEM_POLAR_SURFACE_AREA>
232.64999999999995

> <JCHEM_REFRACTIVITY>
162.14030000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    9.8002   -1.4249   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5642   -1.6528   -1.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668   -2.3953   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8153   -2.8379    0.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961   -2.6360   -1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2789   -1.5010   -1.0665 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9911   -0.2733   -1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910   -1.2888    0.3817 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1328   -0.9332    1.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672   -0.3790    0.7106 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2080    1.0205    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    1.6911   -0.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922    1.6931    0.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651    3.0350    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -0.5289    2.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011    0.0006    2.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110    0.1521    3.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.3337    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8789    1.3397    0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    2.1109    1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616    3.3344    1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811    4.0477    2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345    3.5568    1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4008    4.3121    2.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4310    2.3398    1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098    1.5622    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    0.3376    0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6010   -0.1925   -0.2332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5264   -0.2204   -1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436    0.0379   -2.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5965   -0.5138   -2.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4396   -0.5125   -3.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7936    0.5975    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7182    1.7515    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9024    2.4511    1.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1306    0.0287   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0583    0.8059   -0.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3173   -1.4262   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0673   -2.1786   -0.3321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2302   -3.6411    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8464   -1.5805    0.2753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7379   -2.4113    0.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439    1.0223    1.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    1.3569    3.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863   -0.7182   -0.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8123   -0.3630   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8494   -2.0912    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6548   -1.6152   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8128   -3.5131   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4365   -2.8228   -2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075   -1.7781   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234   -0.5898   -2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555    0.4408   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458    0.1226   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187   -2.3104    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -0.3196    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    3.4392   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105    3.6636    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4246    3.0057   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697    0.1488    2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -1.5452    2.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059   -0.0393   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769    1.1870   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489    3.6901    2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    5.0152    2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3363    4.2050    1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2802   -1.0261   -4.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104   -1.0664   -4.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3277    0.5384   -4.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3337    2.9077    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1151   -1.7076   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6978   -1.7173    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9782   -2.3175   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6581   -4.2689   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9729   -3.7369    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2997   -3.8609    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318   -1.5188    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382   -2.8300   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639    1.8256    3.4346 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  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  1
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 32 33  2  0
 32 34  1  0
 34 35  1  0
 31 36  1  0
 36 37  2  0
 37 38  1  0
 36 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
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 42 44  1  0
 44 45  1  0
 22 46  2  0
 46 47  1  0
 19 48  1  0
 48 10  1  0
 46 18  1  0
 29 23  1  0
 44 31  1  0
 37 28  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  6
  7 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  1
  9 59  1  0
 14 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 20 65  1  0
 21 66  1  0
 24 67  1  0
 25 68  1  0
 27 69  1  0
 35 70  1  0
 35 71  1  0
 35 72  1  0
 38 73  1  0
 41 74  1  0
 41 75  1  0
 42 76  1  6
 43 77  1  0
 43 78  1  0
 43 79  1  0
 44 80  1  1
 45 81  1  0
 47 82  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       9.800  -1.425  -0.499  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.564  -1.653  -1.191  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.567  -2.395  -0.575  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.815  -2.838   0.587  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.296  -2.636  -1.264  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.279  -1.501  -1.067  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.991  -0.273  -1.649  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.991  -1.289   0.382  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.133  -0.933   1.087  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.867  -0.379   0.711  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.208   1.020   0.383  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.474   1.691  -0.422  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.292   1.693   0.890  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.565   3.035   0.537  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.575  -0.529   2.202  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.201   0.001   2.509  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.911   0.152   3.716  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.227   0.334   1.481  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.495  -0.044   0.189  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.574   0.270  -0.793  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.587   0.950  -0.457  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.879   1.340   0.830  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.079   2.111   1.170  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.962   3.334   1.799  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.081   4.048   2.084  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.335   3.557   1.747  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.401   4.312   2.058  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.431   2.340   1.123  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.310   1.562   0.806  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.375   0.338   0.185  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.601  -0.193  -0.233  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.526  -0.220  -1.743  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.444   0.038  -2.317  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.596  -0.514  -2.558  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.440  -0.513  -3.979  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.794   0.598   0.116  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.718   1.752   0.725  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.902   2.451   1.008  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.131   0.029  -0.180  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.058   0.806  -0.501  0.00  0.00           O+0
HETATM   41  C   UNK     0      -7.317  -1.426  -0.084  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.067  -2.179  -0.332  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.230  -3.641   0.157  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.846  -1.581   0.275  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.738  -2.411   0.040  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.044   1.022   1.800  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.145   1.357   3.108  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.686  -0.718  -0.035  0.00  0.00           O+0
HETATM   49  H   UNK     0       9.812  -0.363  -0.155  0.00  0.00           H+0
HETATM   50  H   UNK     0       9.849  -2.091   0.378  0.00  0.00           H+0
HETATM   51  H   UNK     0      10.655  -1.615  -1.149  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.813  -3.513  -0.751  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.436  -2.823  -2.338  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.407  -1.778  -1.663  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.623  -0.590  -2.512  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.255   0.441  -2.033  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.646   0.123  -0.865  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.719  -2.310   0.834  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.010  -0.320   1.822  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.697   3.439  -0.054  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.811   3.664   1.397  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.425   3.006  -0.193  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.270   0.149   2.732  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.736  -1.545   2.573  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.806  -0.039  -1.803  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.277   1.187  -1.244  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.949   3.690   2.037  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.963   5.015   2.585  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.336   4.205   1.937  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.280  -1.026  -4.480  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.510  -1.066  -4.252  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.328   0.538  -4.328  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.334   2.908   0.192  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.115  -1.708  -0.818  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.698  -1.717   0.928  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.978  -2.317  -1.447  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.658  -4.269  -0.521  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.973  -3.737   1.222  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.300  -3.861   0.041  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.032  -1.519   1.372  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.838  -2.830  -0.852  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.964   1.826   3.435  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   52   53                                             
CONECT    6    5    7    8   54                                             
CONECT    7    6   55   56   57                                             
CONECT    8    6    9   10   58                                             
CONECT    9    8   59                                                       
CONECT   10    8   11   15   48                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   60   61   62                                             
CONECT   15   10   16   63   64                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   46                                                  
CONECT   19   18   20   48                                                  
CONECT   20   19   21   65                                                  
CONECT   21   20   22   66                                                  
CONECT   22   21   23   46                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   67                                                  
CONECT   25   24   26   68                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   69                                                       
CONECT   28   26   29   37                                                  
CONECT   29   28   30   23                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36   44                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   70   71   72                                             
CONECT   36   31   37   39                                                  
CONECT   37   36   38   28                                                  
CONECT   38   37   73                                                       
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   74   75                                             
CONECT   42   41   43   44   76                                             
CONECT   43   42   77   78   79                                             
CONECT   44   42   45   31   80                                             
CONECT   45   44   81                                                       
CONECT   46   22   47   18                                                  
CONECT   47   46   82                                                       
CONECT   48   19   10                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60   14                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   27                                                            
CONECT   70   35                                                            
CONECT   71   35                                                            
CONECT   72   35                                                            
CONECT   73   38                                                            
CONECT   74   41                                                            
CONECT   75   41                                                            
CONECT   76   42                                                            
CONECT   77   43                                                            
CONECT   78   43                                                            
CONECT   79   43                                                            
CONECT   80   44                                                            
CONECT   81   45                                                            
CONECT   82   47                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
    9.8002   -1.4249   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5642   -1.6528   -1.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668   -2.3953   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8153   -2.8379    0.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961   -2.6360   -1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2789   -1.5010   -1.0665 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9911   -0.2733   -1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910   -1.2888    0.3817 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1328   -0.9332    1.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672   -0.3790    0.7106 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2080    1.0205    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    1.6911   -0.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922    1.6931    0.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651    3.0350    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -0.5289    2.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011    0.0006    2.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110    0.1521    3.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.3337    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954   -0.0437    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736    0.2695   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6973    3.4392   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8059   -0.0393   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769    1.1870   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489    3.6901    2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    5.0152    2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3363    4.2050    1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2802   -1.0261   -4.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104   -1.0664   -4.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3277    0.5384   -4.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1151   -1.7076   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9639    1.8256    3.4346 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
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 45 81  1  0
 47 82  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (3S,4R,4ar)-4,8,9-trihydroxy-5-[(2S)-5-hydroxy-2-[(1R,2S)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-2-(methoxycarbonyl)-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

C₃₃H₃₄O₁₅

Average Mass

670.6200 Da

Monoisotopic Mass

670.18977 Da

IUPAC Name

methyl (3S,4R,4aR)-4,8,9-trihydroxy-5-[(2S)-5-hydroxy-2-[(1R,2S)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-2-(methoxycarbonyl)-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 (3S,4R,4aR)-4,8,9-trihydroxy-5-[(2S)-5-hydroxy-2-[(1R,2S)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-2-(methoxycarbonyl)-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[C@H](C)[C@@H](O)[C@@]1(CC(=O)C2=C(O1)C=CC(=C2O)C1=C2O[C@]3([C@H](O)[C@@H](C)CC(=O)C3=C(O)C2=C(O)C=C1)C(=O)OC)C(=O)OC

InChI Identifier

InChI=1S/C33H34O15/c1-13-10-18(35)24-26(39)23-17(34)8-6-16(27(23)48-33(24,29(13)41)31(43)46-5)15-7-9-20-22(25(15)38)19(36)12-32(47-20,30(42)45-4)28(40)14(2)11-21(37)44-3/h6-9,13-14,28-29,34,38-41H,10-12H2,1-5H3/t13-,14-,28+,29+,32-,33+/m0/s1

InChI Key

ANHDBSILTQXAEQ-ZSIZJZIHSA-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
Aspergillus	NPAtlas	26506221

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	2.11	ALOGPS
logP	1.89	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	5.1	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	232.65 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	162.14 m³·mol⁻¹	ChemAxon
Polarizability	65.66 Å³	ChemAxon
Number of Rings	5	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

NPA005077

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436846

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127039411

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Versixanthone E (NP0014845)

MOL for NP0014845 (Versixanthone E)

3D MOL for NP0014845 (Versixanthone E)

3D SDF for NP0014845 (Versixanthone E)

3D-SDF for NP0014845 (Versixanthone E)

PDB for NP0014845 (Versixanthone E)

3D PDB for NP0014845 (Versixanthone E)

SMILES for NP0014845 (Versixanthone E)

INCHI for NP0014845 (Versixanthone E)

Structure for NP0014845 (Versixanthone E)

3D Structure for NP0014845 (Versixanthone E)