NP-MRD: Showing NP-Card for NF00659A2 (NP0023448)

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Record Information

Version

2.0

Created at

2021-01-06 08:31:43 UTC

Updated at

2021-07-15 17:41:46 UTC

NP-MRD ID

NP0023448

Secondary Accession Numbers

None

Natural Product Identification

Common Name

NF00659A2

Provided By

NPAtlas

Description

NF00659A2 is found in Aspergillus. Based on a literature review very few articles have been published on NF00659A2.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108183D          

 99102  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307042108183D          

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  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6 52  1  6  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 58  1  0  0  0  0
 10 59  1  0  0  0  0
 11 60  1  1  0  0  0
 15 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 64  1  0  0  0  0
 19 65  1  0  0  0  0
 20 66  1  0  0  0  0
 21 67  1  1  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 24 75  1  0  0  0  0
 26 76  1  0  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 27 79  1  0  0  0  0
 27 80  1  0  0  0  0
 27 81  1  0  0  0  0
 29 82  1  1  0  0  0
 30 83  1  0  0  0  0
 30 84  1  0  0  0  0
 31 85  1  0  0  0  0
 31 86  1  0  0  0  0
 33 87  1  0  0  0  0
 33 88  1  0  0  0  0
 33 89  1  0  0  0  0
 34 90  1  6  0  0  0
 35 91  1  0  0  0  0
 35 92  1  0  0  0  0
 38 93  1  0  0  0  0
 40 94  1  0  0  0  0
 40 95  1  0  0  0  0
 40 96  1  0  0  0  0
 42 97  1  0  0  0  0
 42 98  1  0  0  0  0
 42 99  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023448

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)OC(=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]1([H])C(=C([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]2([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H54O7/c1-10-23(2)15-13-11-12-14-16-33(40)44-31-17-20-38(9)30-22-29(39)25(4)28(21-27-34(41)24(3)26(5)43-35(27)42)37(30,8)19-18-32(38)45-36(31,6)7/h11-16,23,28-32,39,41H,4,10,17-22H2,1-3,5-9H3/b12-11+,15-13+,16-14+/t23-,28-,29-,30+,31+,32-,37+,38+/m1/s1

> <INCHI_KEY>
NPVINQWQGDQAJA-CAGMGGGLSA-N

> <FORMULA>
C38H54O7

> <MOLECULAR_WEIGHT>
622.843

> <EXACT_MASS>
622.386954079

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
73.48470545516413

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,5aR,7aS,8S,10R,11aS,11bS)-10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-tetradecahydronaphtho[2,1-b]oxepin-3-yl (2E,4E,6E,8R)-8-methyldeca-2,4,6-trienoate

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
7.327397591999999

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.54731313296161

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.555375420253015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2467265863449586

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
182.05090000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5aR,7aS,8S,10R,11aS,11bS)-10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-decahydronaphtho[2,1-b]oxepin-3-yl (2E,4E,6E,8R)-8-methyldeca-2,4,6-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99102  0  0  0  0  0  0  0  0999 V2000
   -6.6947   -1.2247    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5197   -0.6629    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617   -0.6070    2.3619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5659    0.5598    2.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643   -0.7076    2.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -1.1293    1.1192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6672   -1.7509    1.1849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9274   -3.0578    1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -1.0056    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -0.3370    1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814   -1.2098    0.7764 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6621   -0.4141    0.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084   -0.3619    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497   -1.0634    1.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909    0.4758    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    0.5125    0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    1.3397    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4389    1.3677    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5231    2.2123    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6733    2.1900    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8056    3.0209    0.7071 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3961    3.7695   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9424    2.0434    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4217    1.1116   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -2.1057   -0.3009 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1047   -3.5586    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804   -2.0764   -1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440   -1.6444   -0.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741   -2.1843   -0.1920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3702   -1.8740   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765   -0.4023   -1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052   -0.0968    0.1118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0182    1.3191    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7850   -0.1542   -0.2211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2977    1.1531   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7113    1.1472   -1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1223    0.6380   -2.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2310    0.0949   -3.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4846    0.6723   -2.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9685    0.1310   -3.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3705    1.2067   -1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8406    1.2400   -2.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9024    1.6743   -0.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6426    1.6711   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2705    2.1555    0.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3021   -1.6254    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0777   -1.2978   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5169   -1.4481    2.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4739    0.4587    3.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046    0.2169    2.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -1.5175    3.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272   -2.0087    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265   -3.9390    1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -3.2583    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906   -3.0305    2.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -0.2053    2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008   -1.6271    2.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    0.2754    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573    0.3142    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469   -1.7836    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524    1.1006   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478   -0.1001    1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1361    1.9719   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5795    0.7456    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3392    2.8131   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7593    1.5553    2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1271    3.7616    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1075    3.0420   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5508    4.4490   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3015    4.3600   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8655    2.5528    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0819    1.4509    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3137    1.0474   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8628    0.0948   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7032    1.5213   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103   -3.8132    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -4.2279   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180   -3.6052    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393   -2.7416   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -1.0609   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529   -2.5434   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755   -3.2987   -0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519   -2.4869   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337   -2.1109   -2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187   -0.0548   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973    0.1099   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888    1.7129    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0962    2.0161   -0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388    1.3874    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -0.9468   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6842    1.4130   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1363    2.0010   -0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2562    0.0990   -3.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8522    0.7541   -4.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3053   -0.9148   -3.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1958    0.3229   -4.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1108    0.3385   -2.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1362    2.1803   -2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3541    1.1380   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  1
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 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
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 34  2  1  0
 44 36  1  0
 32  6  1  0
 29  7  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  1
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  6
  8 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  1
 15 61  1  0
 16 62  1  0
 17 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 21 67  1  1
 22 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 26 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 27 80  1  0
 27 81  1  0
 29 82  1  1
 30 83  1  0
 30 84  1  0
 31 85  1  0
 31 86  1  0
 33 87  1  0
 33 88  1  0
 33 89  1  0
 34 90  1  6
 35 91  1  0
 35 92  1  0
 38 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
 42 97  1  0
 42 98  1  0
 42 99  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.695  -1.225   0.737  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.520  -0.663   0.947  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.062  -0.607   2.362  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.566   0.560   2.923  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.564  -0.708   2.485  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.041  -1.129   1.119  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.667  -1.751   1.185  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.927  -3.058   1.972  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.658  -1.006   1.955  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.462  -0.337   1.292  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.581  -1.210   0.776  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.662  -0.414   0.317  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.908  -0.362   0.886  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.150  -1.063   1.898  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.991   0.476   0.381  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.180   0.513   0.957  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.273   1.340   0.470  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.439   1.368   1.051  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.523   2.212   0.537  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.673   2.190   1.178  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.806   3.021   0.707  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.396   3.769  -0.545  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.942   2.043   0.387  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.422   1.112  -0.693  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.065  -2.106  -0.301  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.105  -3.559   0.129  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.980  -2.076  -1.540  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.144  -1.644  -0.716  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.274  -2.184  -0.192  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.370  -1.874  -1.231  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.576  -0.402  -1.184  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.305  -0.097   0.112  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.018   1.319   0.565  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.785  -0.154  -0.221  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.298   1.153  -0.742  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.711   1.147  -1.178  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.122   0.638  -2.380  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.231   0.095  -3.311  0.00  0.00           O+0
HETATM   39  C   UNK     0      -8.485   0.672  -2.670  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.969   0.131  -3.955  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.370   1.207  -1.764  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.841   1.240  -2.085  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.902   1.674  -0.638  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.643   1.671  -0.307  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.271   2.155   0.829  0.00  0.00           O+0
HETATM   46  H   UNK     0      -7.302  -1.625   1.535  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.078  -1.298  -0.263  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.517  -1.448   2.921  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.474   0.459   3.257  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.105   0.217   2.873  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.288  -1.518   3.181  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.727  -2.009   0.875  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.527  -3.939   1.432  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.988  -3.258   2.126  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.391  -3.030   2.941  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.187  -0.205   2.555  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.201  -1.627   2.791  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.118   0.275   0.441  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.957   0.314   2.077  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.947  -1.784   1.648  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.852   1.101  -0.492  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.348  -0.100   1.831  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.136   1.972  -0.418  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.579   0.746   1.925  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.339   2.813  -0.338  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.759   1.555   2.047  0.00  0.00           H+0
HETATM   67  H   UNK     0      12.127   3.762   1.457  0.00  0.00           H+0
HETATM   68  H   UNK     0      11.107   3.042  -1.317  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.551   4.449  -0.340  0.00  0.00           H+0
HETATM   70  H   UNK     0      12.302   4.360  -0.861  0.00  0.00           H+0
HETATM   71  H   UNK     0      13.866   2.553   0.083  0.00  0.00           H+0
HETATM   72  H   UNK     0      13.082   1.451   1.328  0.00  0.00           H+0
HETATM   73  H   UNK     0      11.314   1.047  -0.693  0.00  0.00           H+0
HETATM   74  H   UNK     0      12.863   0.095  -0.537  0.00  0.00           H+0
HETATM   75  H   UNK     0      12.703   1.521  -1.703  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.210  -3.813   0.128  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.591  -4.228  -0.559  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.818  -3.605   1.181  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.839  -2.742  -1.401  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.201  -1.061  -1.856  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.353  -2.543  -2.347  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.176  -3.299  -0.273  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.252  -2.487  -1.110  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.934  -2.111  -2.238  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.119  -0.055  -2.083  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.597   0.110  -1.166  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.689   1.713   1.320  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.096   2.016  -0.309  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.939   1.387   0.855  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.891  -0.947  -1.003  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.684   1.413  -1.644  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.136   2.001  -0.047  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.256   0.099  -3.080  0.00  0.00           H+0
HETATM   94  H   UNK     0      -9.852   0.754  -4.268  0.00  0.00           H+0
HETATM   95  H   UNK     0      -9.305  -0.915  -3.903  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.196   0.323  -4.722  0.00  0.00           H+0
HETATM   97  H   UNK     0     -11.111   0.339  -2.684  0.00  0.00           H+0
HETATM   98  H   UNK     0     -11.136   2.180  -2.549  0.00  0.00           H+0
HETATM   99  H   UNK     0     -11.354   1.138  -1.107  0.00  0.00           H+0
CONECT    1    2   46   47                                                  
CONECT    2    1    3   34                                                  
CONECT    3    2    4    5   48                                             
CONECT    4    3   49                                                       
CONECT    5    3    6   50   51                                             
CONECT    6    5    7   32   52                                             
CONECT    7    6    8    9   29                                             
CONECT    8    7   53   54   55                                             
CONECT    9    7   10   56   57                                             
CONECT   10    9   11   58   59                                             
CONECT   11   10   12   25   60                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   61                                                  
CONECT   16   15   17   62                                                  
CONECT   17   16   18   63                                                  
CONECT   18   17   19   64                                                  
CONECT   19   18   20   65                                                  
CONECT   20   19   21   66                                                  
CONECT   21   20   22   23   67                                             
CONECT   22   21   68   69   70                                             
CONECT   23   21   24   71   72                                             
CONECT   24   23   73   74   75                                             
CONECT   25   11   26   27   28                                             
CONECT   26   25   76   77   78                                             
CONECT   27   25   79   80   81                                             
CONECT   28   25   29                                                       
CONECT   29   28   30    7   82                                             
CONECT   30   29   31   83   84                                             
CONECT   31   30   32   85   86                                             
CONECT   32   31   33   34    6                                             
CONECT   33   32   87   88   89                                             
CONECT   34   32   35    2   90                                             
CONECT   35   34   36   91   92                                             
CONECT   36   35   37   44                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   93                                                       
CONECT   39   37   40   41                                                  
CONECT   40   39   94   95   96                                             
CONECT   41   39   42   43                                                  
CONECT   42   41   97   98   99                                             
CONECT   43   41   44                                                       
CONECT   44   43   45   36                                                  
CONECT   45   44                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   24                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   35                                                            
CONECT   93   38                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   40                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   42                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  204    0
END

RDKit          3D

99102  0  0  0  0  0  0  0  0999 V2000
   -6.6947   -1.2247    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5197   -0.6629    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617   -0.6070    2.3619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5659    0.5598    2.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643   -0.7076    2.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -1.1293    1.1192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6672   -1.7509    1.1849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9274   -3.0578    1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -1.0056    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -0.3370    1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814   -1.2098    0.7764 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6621   -0.4141    0.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084   -0.3619    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497   -1.0634    1.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909    0.4758    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    0.5125    0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    1.3397    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4389    1.3677    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5231    2.2123    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6733    2.1900    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8056    3.0209    0.7071 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3961    3.7695   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9424    2.0434    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4217    1.1116   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -2.1057   -0.3009 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1047   -3.5586    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804   -2.0764   -1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440   -1.6444   -0.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741   -2.1843   -0.1920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3702   -1.8740   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765   -0.4023   -1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052   -0.0968    0.1118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0182    1.3191    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7850   -0.1542   -0.2211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2977    1.1531   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7113    1.1472   -1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1223    0.6380   -2.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2310    0.0949   -3.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4846    0.6723   -2.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9685    0.1310   -3.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3705    1.2067   -1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8406    1.2400   -2.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9024    1.6743   -0.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6426    1.6711   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2705    2.1555    0.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3021   -1.6254    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0777   -1.2978   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5169   -1.4481    2.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4739    0.4587    3.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046    0.2169    2.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -1.5175    3.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272   -2.0087    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265   -3.9390    1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -3.2583    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906   -3.0305    2.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -0.2053    2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008   -1.6271    2.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    0.2754    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573    0.3142    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469   -1.7836    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524    1.1006   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478   -0.1001    1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1361    1.9719   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5795    0.7456    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3392    2.8131   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7593    1.5553    2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1271    3.7616    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1075    3.0420   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5508    4.4490   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3015    4.3600   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8655    2.5528    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0819    1.4509    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3137    1.0474   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8628    0.0948   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7032    1.5213   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103   -3.8132    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -4.2279   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180   -3.6052    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393   -2.7416   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -1.0609   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529   -2.5434   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755   -3.2987   -0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519   -2.4869   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337   -2.1109   -2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187   -0.0548   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973    0.1099   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888    1.7129    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0962    2.0161   -0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388    1.3874    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -0.9468   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6842    1.4130   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1363    2.0010   -0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2562    0.0990   -3.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8522    0.7541   -4.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3053   -0.9148   -3.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1958    0.3229   -4.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1108    0.3385   -2.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1362    2.1803   -2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3541    1.1380   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  1
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 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
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 34  2  1  0
 44 36  1  0
 32  6  1  0
 29  7  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  1
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  6
  8 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
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 15 61  1  0
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 22 68  1  0
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 23 71  1  0
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 24 73  1  0
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 24 75  1  0
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 33 87  1  0
 33 88  1  0
 33 89  1  0
 34 90  1  6
 35 91  1  0
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 38 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
 42 97  1  0
 42 98  1  0
 42 99  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
10-Hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-tetradecahydronaphtho[2,1-b]oxepin-3-yl (2E,4E,6E)-8-methyldeca-2,4,6-trienoic acid	Generator

Chemical Formula

C₃₈H₅₄O₇

Average Mass

622.8430 Da

Monoisotopic Mass

622.38695 Da

IUPAC Name

(3S,5aR,7aS,8S,10R,11aS,11bS)-10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-tetradecahydronaphtho[2,1-b]oxepin-3-yl (2E,4E,6E,8R)-8-methyldeca-2,4,6-trienoate

Traditional Name

(3S,5aR,7aS,8S,10R,11aS,11bS)-10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-decahydronaphtho[2,1-b]oxepin-3-yl (2E,4E,6E,8R)-8-methyldeca-2,4,6-trienoate

CAS Registry Number

Not Available

SMILES

CCC(C)\C=C\C=C\C=C\C(=O)OC1CCC2(C)C(CCC3(C)C(CC4=C(O)C(C)=C(C)OC4=O)C(=C)C(O)CC23)OC1(C)C

InChI Identifier

InChI=1S/C38H54O7/c1-10-23(2)15-13-11-12-14-16-33(40)44-31-17-20-38(9)30-22-29(39)25(4)28(21-27-34(41)24(3)26(5)43-35(27)42)37(30,8)19-18-32(38)45-36(31,6)7/h11-16,23,28-32,39,41H,4,10,17-22H2,1-3,5-9H3/b12-11+,15-13+,16-14+

InChI Key

NPVINQWQGDQAJA-CAGMGGGLSA-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	9186556

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	7.05	ALOGPS
logP	7.33	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	7.56	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	182.05 m³·mol⁻¹	ChemAxon
Polarizability	73.48 Å³	ChemAxon
Number of Rings	4	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

NPA013938

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444271

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54705564

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for NF00659A2 (NP0023448)

MOL for NP0023448 (NF00659A2)

3D MOL for NP0023448 (NF00659A2)

3D SDF for NP0023448 (NF00659A2)

3D-SDF for NP0023448 (NF00659A2)

PDB for NP0023448 (NF00659A2)

3D PDB for NP0023448 (NF00659A2)

SMILES for NP0023448 (NF00659A2)

INCHI for NP0023448 (NF00659A2)

Structure for NP0023448 (NF00659A2)

3D Structure for NP0023448 (NF00659A2)