NP-MRD: Showing NP-Card for Cryptosporioptide C (NP0019576)

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Record Information

Version

2.0

Created at

2021-01-06 05:04:02 UTC

Updated at

2021-07-15 17:31:20 UTC

NP-MRD ID

NP0019576

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cryptosporioptide C

Provided By

NPAtlas

Description

Cryptosporioptide C is found in Cryptosporiopsis sp. 8999. Based on a literature review a small amount of articles have been published on Cryptosporioptide C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107483D          

 96103  0  0  0  0            999 V2000
   -7.1672   -0.5576    2.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4190   -2.0237    2.0774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4173   -2.6558    1.1307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0516   -2.4788    1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232   -1.8766    1.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834   -3.0430    2.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5979   -2.2104   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8104   -3.0434   -1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5558   -0.8835   -0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7375   -0.5124   -2.0156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4652    0.2117   -2.4356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6913    1.0034   -3.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1547    1.7240    2.1589 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 96103  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107483D          

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 20 73  1  0  0  0  0
 24 74  1  0  0  0  0
 26 75  1  0  0  0  0
 30 76  1  1  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  1  0  0  0
 38 81  1  6  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 40 84  1  0  0  0  0
 40 85  1  0  0  0  0
 40 86  1  0  0  0  0
 43 87  1  0  0  0  0
 45 88  1  0  0  0  0
 45 89  1  0  0  0  0
 45 90  1  0  0  0  0
 48 91  1  0  0  0  0
 51 92  1  0  0  0  0
 55 93  1  6  0  0  0
 58 94  1  0  0  0  0
 58 95  1  0  0  0  0
 58 96  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019576

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H38O18/c1-7-13(31(47)48)33(51)53-35-37(3)21(27(45)29-39(35,5)57-29)25(43)19-17(55-37)11-9-15(23(19)41)16-10-12-18-20(24(16)42)26(44)22-28(46)30-40(6,58-30)36(38(22,4)56-18)54-34(52)14(8-2)32(49)50/h9-14,29-30,35-36,41-44H,7-8H2,1-6H3,(H,47,48)(H,49,50)/t13-,14+,29-,30-,35+,36+,37+,38+,39-,40-/m0/s1

> <INCHI_KEY>
TZUKFMFVOAIXGN-GNSYCBAESA-N

> <FORMULA>
C40H38O18

> <MOLECULAR_WEIGHT>
806.726

> <EXACT_MASS>
806.205814384

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
78.23805857160215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.574641327333335

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.7300167694912614

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1444495845216878

> <JCHEM_PKA_STRONGEST_BASIC>
-5.614324372358101

> <JCHEM_POLAR_SURFACE_AREA>
285.7799999999999

> <JCHEM_REFRACTIVITY>
191.73620000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.42e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96103  0  0  0  0  0  0  0  0999 V2000
   -7.1672   -0.5576    2.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4190   -2.0237    2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4173   -2.6558    1.1307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0516   -2.4788    1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232   -1.8766    1.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834   -3.0430    2.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5979   -2.2104   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8104   -3.0434   -1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5558   -0.8835   -0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7375   -0.5124   -2.0156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4652    0.2117   -2.4356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6913    1.0034   -3.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3842   -0.6328   -2.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015   -0.5860   -1.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751   -1.4752   -2.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923   -1.4268   -1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   -0.5134   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636   -0.4483    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077   -1.4572    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -1.4063    1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499   -0.3188    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    0.6869    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    0.6335   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    1.6839   -0.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393    1.8530    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    2.8953   -0.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629    1.9361    1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    3.0819    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292    4.0337    0.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362    3.0075    1.8700 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6929    2.4820    1.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547    1.7240    2.1589 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1078    1.5377    3.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066    0.5116    1.8387 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4835    0.1722    0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9503   -1.1110    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1824   -1.8905    1.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1566   -1.5177   -1.2556 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1616   -0.6100   -1.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3737   -1.0176   -3.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7468   -2.8792   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882   -3.5217   -0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0446   -3.4674   -2.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751    0.8798    2.1864 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8899    1.5494    3.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311   -0.2140    2.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    0.4194   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    1.3092    0.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887    0.3492   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746    1.2757   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161    2.2281    0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2021    1.1923   -1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2929    2.1064   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1162    3.1226   -0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6241    1.7940   -1.6118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3943    0.9389   -0.8397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8609    0.4828   -2.0502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9195    0.1511   -3.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0473    0.0595    1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9253   -0.3253    3.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3001   -0.2615    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4504   -2.1504    1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3429   -2.5165    3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6329   -3.7537    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2054   -2.6489    3.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8955   -1.3751   -2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0619    1.9133   -3.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7314    1.3291   -3.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003    0.4237   -4.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -2.1874   -3.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145   -2.1275   -1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   -2.2924    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -2.1941    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    1.7369   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    2.6984   -1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    3.8499    2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    2.3153    4.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1526    1.6119    2.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0196    0.5073    3.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5819   -0.3561    2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249   -1.5447   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943    0.4385   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1381   -0.6512   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119   -1.6192   -3.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5247   -0.1020   -3.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4707   -1.5690   -3.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9263   -3.8836   -2.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835    1.3030    4.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086    2.6529    3.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992    1.2161    4.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    2.0034    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337    3.2199    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1582    2.6473   -2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7917   -0.2667   -2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2910    1.0652   -3.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5837   -0.6403   -3.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  2  0
 41 43  1  0
 34 44  1  0
 44 45  1  1
 44 46  1  0
 17 47  1  0
 47 48  1  0
 47 49  2  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  6
 57 10  1  0
 52 11  1  0
 57 55  1  0
 49 14  1  0
 23 18  1  0
 44 27  1  0
 46 21  1  0
 32 30  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  0
  2 63  1  0
  3 64  1  6
  6 65  1  0
 10 66  1  6
 12 67  1  0
 12 68  1  0
 12 69  1  0
 15 70  1  0
 16 71  1  0
 19 72  1  0
 20 73  1  0
 24 74  1  0
 26 75  1  0
 30 76  1  1
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  1
 38 81  1  6
 39 82  1  0
 39 83  1  0
 40 84  1  0
 40 85  1  0
 40 86  1  0
 43 87  1  0
 45 88  1  0
 45 89  1  0
 45 90  1  0
 48 91  1  0
 51 92  1  0
 55 93  1  6
 58 94  1  0
 58 95  1  0
 58 96  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      -7.167  -0.558   2.243  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.419  -2.024   2.077  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.417  -2.656   1.131  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.052  -2.479   1.656  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.123  -1.877   1.083  0.00  0.00           O+0
HETATM    6  O   UNK     0      -4.783  -3.043   2.914  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.598  -2.210  -0.257  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.810  -3.043  -1.205  0.00  0.00           O+0
HETATM    9  O   UNK     0      -6.556  -0.884  -0.655  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.737  -0.512  -2.016  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.465   0.212  -2.436  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.691   1.003  -3.709  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.384  -0.633  -2.663  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.201  -0.586  -1.987  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.175  -1.475  -2.287  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.992  -1.427  -1.608  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.775  -0.513  -0.619  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.464  -0.448   0.124  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.808  -1.457   0.987  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.997  -1.406   1.717  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.850  -0.319   1.573  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.488   0.687   0.702  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.299   0.634  -0.028  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.021   1.684  -0.876  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.339   1.853   0.533  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.034   2.895  -0.327  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.463   1.936   1.228  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.363   3.082   1.103  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.029   4.034   0.383  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.636   3.007   1.870  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.693   2.482   1.125  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.155   1.724   2.159  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.108   1.538   3.316  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.307   0.512   1.839  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.484   0.172   0.494  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.950  -1.111   0.154  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.182  -1.891   1.111  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.157  -1.518  -1.256  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.162  -0.610  -1.947  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.374  -1.018  -3.373  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.747  -2.879  -1.250  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.988  -3.522  -0.198  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.045  -3.467  -2.470  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.875   0.880   2.186  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.890   1.549   3.556  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.031  -0.214   2.264  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.793   0.419  -0.274  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.529   1.309   0.717  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.989   0.349  -0.981  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.075   1.276  -0.676  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.916   2.228   0.317  0.00  0.00           O+0
HETATM   52  C   UNK     0      -5.202   1.192  -1.357  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.293   2.106  -1.043  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.116   3.123  -0.317  0.00  0.00           O+0
HETATM   55  C   UNK     0      -7.624   1.794  -1.612  0.00  0.00           C+0
HETATM   56  O   UNK     0      -8.394   0.939  -0.840  0.00  0.00           O+0
HETATM   57  C   UNK     0      -7.861   0.483  -2.050  0.00  0.00           C+0
HETATM   58  C   UNK     0      -8.919   0.151  -3.080  0.00  0.00           C+0
HETATM   59  H   UNK     0      -8.047   0.060   1.905  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.925  -0.325   3.279  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.300  -0.262   1.591  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.450  -2.150   1.659  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.343  -2.517   3.046  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.633  -3.754   1.167  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.205  -2.649   3.732  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.896  -1.375  -2.668  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.062   1.913  -3.640  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.731   1.329  -3.850  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.300   0.424  -4.565  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.360  -2.187  -3.067  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.215  -2.127  -1.861  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.133  -2.292   1.085  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.272  -2.194   2.395  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.187   1.737  -1.444  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.146   2.698  -1.332  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.854   3.850   2.586  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.958   2.315   4.107  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.153   1.612   2.958  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.020   0.507   3.771  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.582  -0.356   2.498  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.225  -1.545  -1.839  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.794   0.439  -1.929  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.138  -0.651  -1.437  0.00  0.00           H+0
HETATM   84  H   UNK     0       9.312  -1.619  -3.477  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.525  -0.102  -3.985  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.471  -1.569  -3.703  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.926  -3.884  -2.694  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.784   1.303   4.127  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.809   2.653   3.495  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.999   1.216   4.155  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.036   2.003   1.109  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.834   3.220   0.122  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.158   2.647  -2.129  0.00  0.00           H+0
HETATM   94  H   UNK     0      -9.792  -0.267  -2.537  0.00  0.00           H+0
HETATM   95  H   UNK     0      -9.291   1.065  -3.602  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.584  -0.640  -3.786  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3   62   63                                             
CONECT    3    2    4    7   64                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4   65                                                       
CONECT    7    3    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   57   66                                             
CONECT   11   10   12   13   52                                             
CONECT   12   11   67   68   69                                             
CONECT   13   11   14                                                       
CONECT   14   13   15   49                                                  
CONECT   15   14   16   70                                                  
CONECT   16   15   17   71                                                  
CONECT   17   16   18   47                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   72                                                  
CONECT   20   19   21   73                                                  
CONECT   21   20   22   46                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24   18                                                  
CONECT   24   23   74                                                       
CONECT   25   22   26   27                                                  
CONECT   26   25   75                                                       
CONECT   27   25   28   44                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   76                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34   30                                             
CONECT   33   32   77   78   79                                             
CONECT   34   32   35   44   80                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   41   81                                             
CONECT   39   38   40   82   83                                             
CONECT   40   39   84   85   86                                             
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   87                                                       
CONECT   44   34   45   46   27                                             
CONECT   45   44   88   89   90                                             
CONECT   46   44   21                                                       
CONECT   47   17   48   49                                                  
CONECT   48   47   91                                                       
CONECT   49   47   50   14                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50   92                                                       
CONECT   52   50   53   11                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57   93                                             
CONECT   56   55   57                                                       
CONECT   57   56   58   10   55                                             
CONECT   58   57   94   95   96                                             
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    2                                                            
CONECT   63    2                                                            
CONECT   64    3                                                            
CONECT   65    6                                                            
CONECT   66   10                                                            
CONECT   67   12                                                            
CONECT   68   12                                                            
CONECT   69   12                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   24                                                            
CONECT   75   26                                                            
CONECT   76   30                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   38                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   40                                                            
CONECT   86   40                                                            
CONECT   87   43                                                            
CONECT   88   45                                                            
CONECT   89   45                                                            
CONECT   90   45                                                            
CONECT   91   48                                                            
CONECT   92   51                                                            
CONECT   93   55                                                            
CONECT   94   58                                                            
CONECT   95   58                                                            
CONECT   96   58                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  206    0
END

RDKit          3D

96103  0  0  0  0  0  0  0  0999 V2000
   -7.1672   -0.5576    2.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4190   -2.0237    2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4173   -2.6558    1.1307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0516   -2.4788    1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232   -1.8766    1.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834   -3.0430    2.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5979   -2.2104   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8104   -3.0434   -1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5558   -0.8835   -0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7375   -0.5124   -2.0156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4652    0.2117   -2.4356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6913    1.0034   -3.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3842   -0.6328   -2.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015   -0.5860   -1.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751   -1.4752   -2.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923   -1.4268   -1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   -0.5134   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636   -0.4483    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077   -1.4572    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -1.4063    1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499   -0.3188    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    0.6869    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    0.6335   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    1.6839   -0.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393    1.8530    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    2.8953   -0.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629    1.9361    1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    3.0819    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292    4.0337    0.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362    3.0075    1.8700 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6929    2.4820    1.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547    1.7240    2.1589 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1078    1.5377    3.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066    0.5116    1.8387 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4835    0.1722    0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9503   -1.1110    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1824   -1.8905    1.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1566   -1.5177   -1.2556 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1616   -0.6100   -1.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3737   -1.0176   -3.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7468   -2.8792   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882   -3.5217   -0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0446   -3.4674   -2.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751    0.8798    2.1864 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8899    1.5494    3.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311   -0.2140    2.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    0.4194   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    1.3092    0.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887    0.3492   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746    1.2757   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161    2.2281    0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2021    1.1923   -1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2929    2.1064   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1162    3.1226   -0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6241    1.7940   -1.6118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3943    0.9389   -0.8397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8609    0.4828   -2.0502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9195    0.1511   -3.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0473    0.0595    1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9253   -0.3253    3.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3001   -0.2615    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4504   -2.1504    1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3429   -2.5165    3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6329   -3.7537    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2054   -2.6489    3.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8955   -1.3751   -2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0619    1.9133   -3.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7314    1.3291   -3.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003    0.4237   -4.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -2.1874   -3.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145   -2.1275   -1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   -2.2924    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -2.1941    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    1.7369   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    2.6984   -1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    3.8499    2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    2.3153    4.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1526    1.6119    2.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0196    0.5073    3.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5819   -0.3561    2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249   -1.5447   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943    0.4385   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1381   -0.6512   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119   -1.6192   -3.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5247   -0.1020   -3.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4707   -1.5690   -3.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9263   -3.8836   -2.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835    1.3030    4.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086    2.6529    3.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992    1.2161    4.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    2.0034    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337    3.2199    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1582    2.6473   -2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7917   -0.2667   -2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2910    1.0652   -3.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5837   -0.6403   -3.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  2  0
 41 43  1  0
 34 44  1  0
 44 45  1  1
 44 46  1  0
 17 47  1  0
 47 48  1  0
 47 49  2  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  6
 57 10  1  0
 52 11  1  0
 57 55  1  0
 49 14  1  0
 23 18  1  0
 44 27  1  0
 46 21  1  0
 32 30  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  0
  2 63  1  0
  3 64  1  6
  6 65  1  0
 10 66  1  6
 12 67  1  0
 12 68  1  0
 12 69  1  0
 15 70  1  0
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 19 72  1  0
 20 73  1  0
 24 74  1  0
 26 75  1  0
 30 76  1  1
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  1
 38 81  1  6
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 39 83  1  0
 40 84  1  0
 40 85  1  0
 40 86  1  0
 43 87  1  0
 45 88  1  0
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 48 91  1  0
 51 92  1  0
 55 93  1  6
 58 94  1  0
 58 95  1  0
 58 96  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

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

Chemical Formula

C₄₀H₃₈O₁₈

Average Mass

806.7260 Da

Monoisotopic Mass

806.20581 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H38O18/c1-7-13(31(47)48)33(51)53-35-37(3)21(27(45)29-39(35,5)57-29)25(43)19-17(55-37)11-9-15(23(19)41)16-10-12-18-20(24(16)42)26(44)22-28(46)30-40(6,58-30)36(38(22,4)56-18)54-34(52)14(8-2)32(49)50/h9-14,29-30,35-36,41-44H,7-8H2,1-6H3,(H,47,48)(H,49,50)/t13?,14?,29-,30-,35+,36+,37+,38+,39-,40-/m0/s1

InChI Key

TZUKFMFVOAIXGN-GNSYCBAESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cryptosporiopsis sp. 8999	NPAtlas	30996871

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	3.25	ALOGPS
logP	3.57	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	285.78 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	191.74 m³·mol⁻¹	ChemAxon
Polarizability	78.24 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA024766

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145720624

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cryptosporioptide C (NP0019576)

MOL for NP0019576 (Cryptosporioptide C)

3D MOL for NP0019576 (Cryptosporioptide C)

3D SDF for NP0019576 (Cryptosporioptide C)

3D-SDF for NP0019576 (Cryptosporioptide C)

PDB for NP0019576 (Cryptosporioptide C)

3D PDB for NP0019576 (Cryptosporioptide C)

SMILES for NP0019576 (Cryptosporioptide C)

INCHI for NP0019576 (Cryptosporioptide C)

Structure for NP0019576 (Cryptosporioptide C)

3D Structure for NP0019576 (Cryptosporioptide C)