NP-MRD: Showing NP-Card for Neosordarin (NP0004204)

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Record Information

Version

2.0

Created at

2020-12-09 01:41:43 UTC

Updated at

2021-07-15 16:48:32 UTC

NP-MRD ID

NP0004204

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neosordarin

Provided By

NPAtlas

Description

Neosordarin is found in Sordaria araneosa. Neosordarin was first documented in 2002 (PMID: 12061545).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117513D          

 97101  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307012117513D          

 97101  0  0  0  0            999 V2000
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 26 72  1  1  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 80  1  6  0  0  0
 32 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 35 84  1  1  0  0  0
 36 85  1  0  0  0  0
 38 86  1  6  0  0  0
 39 87  1  0  0  0  0
 39 88  1  0  0  0  0
 39 89  1  0  0  0  0
 40 90  1  0  0  0  0
 40 91  1  0  0  0  0
 40 92  1  0  0  0  0
 44 93  1  0  0  0  0
 46 94  1  6  0  0  0
 47 95  1  0  0  0  0
 47 96  1  0  0  0  0
 47 97  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004204

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]12C(=C([H])[C@@]3([H])C([H])([H])[C@]1(C([H])=O)[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]23C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)C(=C(\[H])C(=O)C(\[H])=C(/[H])[C@@]([H])(O[H])C([H])([H])[H])\C([H])([H])[H])[C@]1([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H50O11/c1-18(2)27-13-23-14-34(16-37)26-11-8-19(3)25(26)15-35(23,36(27,34)33(42)43)17-45-32-28(40)30(29(44-7)22(6)46-32)47-31(41)20(4)12-24(39)10-9-21(5)38/h9-10,12-13,16,18-19,21-23,25-26,28-30,32,38,40H,8,11,14-15,17H2,1-7H3,(H,42,43)/b10-9+,20-12-/t19-,21+,22-,23+,25-,26-,28+,29-,30+,32-,34+,35+,36+/m1/s1

> <INCHI_KEY>
ZYLVYEPSNXRLDN-UOHAVINSSA-N

> <FORMULA>
C36H50O11

> <MOLECULAR_WEIGHT>
658.785

> <EXACT_MASS>
658.33531243

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
70.95695919843202

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-({[(2R,3S,4S,5R,6R)-3-hydroxy-4-{[(2Z,5E,7S)-7-hydroxy-2-methyl-4-oxoocta-2,5-dienoyl]oxy}-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.967101979666666

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.339208972925071

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.137456961070892

> <JCHEM_PKA_STRONGEST_BASIC>
-2.683992990822053

> <JCHEM_POLAR_SURFACE_AREA>
165.89

> <JCHEM_REFRACTIVITY>
172.0563

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-({[(2R,3S,4S,5R,6R)-3-hydroxy-4-{[(2Z,5E,7S)-7-hydroxy-2-methyl-4-oxoocta-2,5-dienoyl]oxy}-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97101  0  0  0  0  0  0  0  0999 V2000
    3.0996   -2.6321    2.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588   -2.0143    1.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757   -1.2834    0.9547 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1987    0.1718    0.7515 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3747    0.2791    0.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739    0.7896    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407    1.1203    1.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7599    0.8803   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    0.3832   -1.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9083    1.3321    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2166    1.8329    1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034    1.8980    2.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5700    2.3020    1.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5153    2.2881    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8481    2.8120    1.2525 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9088    2.5239    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1966    2.1606    2.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    1.0158    0.2228 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7703    2.0988    1.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132    0.2383   -0.0082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0274    0.0636    0.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277    0.3112    1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363   -0.2619    0.6416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3245   -1.7495    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469   -2.3733    0.5440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6774   -3.8339    0.2409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4244   -4.3807   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8893   -4.0008   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4130   -2.5832   -0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402   -1.7937   -0.7835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3081   -0.3295   -0.7032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1486    0.2117   -1.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8597    0.0300   -2.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8728    0.0496    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586    0.2324    1.4868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3204    1.6978    1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324    1.7689   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028    3.0619   -0.7465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2247    4.2247    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1749    3.3049   -1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459    0.3483   -0.5860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2074    0.2945   -1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311    1.2980   -2.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361   -0.9097   -2.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -0.9627   -0.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -1.7681   -0.1900 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3345   -3.0966    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0556   -3.1939    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970   -3.3717    2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -1.8806    3.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549   -1.4065    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    0.5498    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1051    1.1735   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5727    0.0688   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9216   -0.4908   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6881    1.3061   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7713    2.6803    2.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3978    1.9405   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7949    3.8859    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8620    2.2711    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5860    1.6933   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1041    3.3974   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3499    1.2066    2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.4807   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544    2.6932    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8417   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736    0.1500    2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603    1.4553    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -2.0036    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603   -2.0748   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3154   -2.1825    1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8873   -4.3953    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961   -4.0101   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000   -5.5040   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944   -4.1331    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229   -4.4599   -1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6900   -4.6069   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1606   -2.2775   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7885   -2.6231   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548   -2.1783   -1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0334    0.7775   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4604    0.9958    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6165   -0.6660    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238   -0.0898    2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2492    2.4769    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362    3.2673   -1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706    4.2800    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288    3.9739    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608    5.1521   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2985    4.3961   -1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058    2.7101   -2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1495    3.0287   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758   -1.0334   -2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850   -2.0341   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169   -3.2545   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241   -3.0934    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -3.9395    0.0032 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 32 33  2  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 37 41  1  0
 41 42  1  6
 42 43  2  0
 42 44  1  0
 20 45  1  0
 45 46  1  0
 46 47  1  0
 46  3  1  0
 35 23  1  0
 41 23  1  0
 30 25  1  0
 41 31  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  1
  4 52  1  1
  9 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  1
 16 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 18 64  1  6
 19 65  1  0
 20 66  1  6
 22 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  1
 26 72  1  1
 27 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  6
 32 81  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  1
 36 85  1  0
 38 86  1  6
 39 87  1  0
 39 88  1  0
 39 89  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 44 93  1  0
 46 94  1  6
 47 95  1  0
 47 96  1  0
 47 97  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       3.100  -2.632   2.274  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.959  -2.014   1.053  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.776  -1.283   0.955  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.199   0.172   0.752  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.375   0.279   0.020  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.574   0.790   0.551  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.441   1.120   1.727  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.760   0.880  -0.244  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.606   0.383  -1.685  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.908   1.332   0.146  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.217   1.833   1.458  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.403   1.898   2.410  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.570   2.302   1.713  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.515   2.288   0.804  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.848   2.812   1.252  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.909   2.524   0.211  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.197   2.161   2.441  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.068   1.016   0.223  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.770   2.099   1.051  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.213   0.238  -0.008  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.027   0.064   0.972  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.228   0.311   1.332  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.436  -0.262   0.642  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.325  -1.750   0.726  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.647  -2.373   0.544  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.677  -3.834   0.241  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.424  -4.381  -0.349  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.889  -4.001  -0.641  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.413  -2.583  -0.927  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.140  -1.794  -0.784  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.308  -0.330  -0.703  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.149   0.212  -1.774  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.860   0.030  -2.937  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.873   0.050   0.675  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.659   0.232   1.487  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.320   1.698   1.275  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.132   1.769  -0.070  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.103   3.062  -0.747  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.225   4.225   0.252  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.175   3.305  -1.771  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.946   0.348  -0.586  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.207   0.295  -1.813  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.831   1.298  -2.482  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.836  -0.910  -2.376  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.020  -0.963  -0.676  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.965  -1.768  -0.190  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.335  -3.097   0.212  0.00  0.00           C+0
HETATM   48  H   UNK     0       4.056  -3.194   2.287  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.297  -3.372   2.494  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.178  -1.881   3.095  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.255  -1.407   1.926  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.403   0.550   1.775  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.105   1.174  -2.285  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.573   0.069  -2.082  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.922  -0.491  -1.679  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.688   1.306  -0.649  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.771   2.680   2.734  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.398   1.940  -0.196  0.00  0.00           H+0
HETATM   59  H   UNK     0      10.795   3.886   1.445  0.00  0.00           H+0
HETATM   60  H   UNK     0      12.862   2.271   0.725  0.00  0.00           H+0
HETATM   61  H   UNK     0      11.586   1.693  -0.472  0.00  0.00           H+0
HETATM   62  H   UNK     0      12.104   3.397  -0.419  0.00  0.00           H+0
HETATM   63  H   UNK     0      11.350   1.207   2.308  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.442   1.481  -0.715  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.154   2.693   0.592  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.714   0.842  -0.800  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.474   0.150   2.443  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.360   1.455   1.299  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.824  -2.004   1.670  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.660  -2.075  -0.110  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.315  -2.183   1.379  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.887  -4.395   1.186  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.196  -4.010  -1.354  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.500  -5.504  -0.303  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.594  -4.133   0.360  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.523  -4.460  -1.594  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.690  -4.607  -0.172  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.161  -2.277  -0.196  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.789  -2.623  -1.970  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.455  -2.178  -1.551  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.033   0.778  -1.551  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.460   0.996   0.478  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.617  -0.666   1.033  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.624  -0.090   2.495  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.249   2.477   2.005  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.136   3.267  -1.267  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.371   4.280   0.926  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.129   3.974   0.871  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.461   5.152  -0.287  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.298   4.396  -1.986  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.106   2.710  -2.688  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.149   3.029  -1.270  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.876  -1.033  -2.663  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.685  -2.034  -1.020  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.517  -3.255  -0.457  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.024  -3.093   1.276  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.051  -3.939   0.003  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   46   51                                             
CONECT    4    3    5   18   52                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8   53   54   55                                             
CONECT   10    8   11   56                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   57                                                  
CONECT   14   13   15   58                                                  
CONECT   15   14   16   17   59                                             
CONECT   16   15   60   61   62                                             
CONECT   17   15   63                                                       
CONECT   18    4   19   20   64                                             
CONECT   19   18   65                                                       
CONECT   20   18   21   45   66                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   67   68                                             
CONECT   23   22   24   35   41                                             
CONECT   24   23   25   69   70                                             
CONECT   25   24   26   30   71                                             
CONECT   26   25   27   28   72                                             
CONECT   27   26   73   74   75                                             
CONECT   28   26   29   76   77                                             
CONECT   29   28   30   78   79                                             
CONECT   30   29   31   25   80                                             
CONECT   31   30   32   34   41                                             
CONECT   32   31   33   81                                                  
CONECT   33   32                                                            
CONECT   34   31   35   82   83                                             
CONECT   35   34   36   23   84                                             
CONECT   36   35   37   85                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40   86                                             
CONECT   39   38   87   88   89                                             
CONECT   40   38   90   91   92                                             
CONECT   41   37   42   23   31                                             
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   93                                                       
CONECT   45   20   46                                                       
CONECT   46   45   47    3   94                                             
CONECT   47   46   95   96   97                                             
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   32                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   44                                                            
CONECT   94   46                                                            
CONECT   95   47                                                            
CONECT   96   47                                                            
CONECT   97   47                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  202    0
END

RDKit          3D

97101  0  0  0  0  0  0  0  0999 V2000
    3.0996   -2.6321    2.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588   -2.0143    1.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757   -1.2834    0.9547 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1987    0.1718    0.7515 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3747    0.2791    0.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739    0.7896    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407    1.1203    1.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7599    0.8803   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    0.3832   -1.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9083    1.3321    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2166    1.8329    1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034    1.8980    2.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5700    2.3020    1.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5153    2.2881    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8481    2.8120    1.2525 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9088    2.5239    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1966    2.1606    2.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    1.0158    0.2228 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7703    2.0988    1.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132    0.2383   -0.0082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0274    0.0636    0.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277    0.3112    1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363   -0.2619    0.6416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3245   -1.7495    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469   -2.3733    0.5440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6774   -3.8339    0.2409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4244   -4.3807   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8893   -4.0008   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4130   -2.5832   -0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402   -1.7937   -0.7835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3081   -0.3295   -0.7032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1486    0.2117   -1.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8597    0.0300   -2.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8728    0.0496    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586    0.2324    1.4868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3204    1.6978    1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324    1.7689   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028    3.0619   -0.7465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2247    4.2247    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1749    3.3049   -1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459    0.3483   -0.5860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2074    0.2945   -1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311    1.2980   -2.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361   -0.9097   -2.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -0.9627   -0.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -1.7681   -0.1900 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3345   -3.0966    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0556   -3.1939    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970   -3.3717    2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -1.8806    3.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549   -1.4065    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    0.5498    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1051    1.1735   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5727    0.0688   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9216   -0.4908   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6881    1.3061   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7713    2.6803    2.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3978    1.9405   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7949    3.8859    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8620    2.2711    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5860    1.6933   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1041    3.3974   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3499    1.2066    2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.4807   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544    2.6932    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8417   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736    0.1500    2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603    1.4553    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -2.0036    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603   -2.0748   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3154   -2.1825    1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8873   -4.3953    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961   -4.0101   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000   -5.5040   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944   -4.1331    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229   -4.4599   -1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6900   -4.6069   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1606   -2.2775   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7885   -2.6231   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548   -2.1783   -1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0334    0.7775   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4604    0.9958    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6165   -0.6660    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238   -0.0898    2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2492    2.4769    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362    3.2673   -1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706    4.2800    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288    3.9739    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608    5.1521   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2985    4.3961   -1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058    2.7101   -2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1495    3.0287   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758   -1.0334   -2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850   -2.0341   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169   -3.2545   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241   -3.0934    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -3.9395    0.0032 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 32 33  2  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 37 41  1  0
 41 42  1  6
 42 43  2  0
 42 44  1  0
 20 45  1  0
 45 46  1  0
 46 47  1  0
 46  3  1  0
 35 23  1  0
 41 23  1  0
 30 25  1  0
 41 31  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  1
  4 52  1  1
  9 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  1
 16 60  1  0
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 18 64  1  6
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 20 66  1  6
 22 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  1
 26 72  1  1
 27 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  6
 32 81  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  1
 36 85  1  0
 38 86  1  6
 39 87  1  0
 39 88  1  0
 39 89  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 44 93  1  0
 46 94  1  6
 47 95  1  0
 47 96  1  0
 47 97  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₆H₅₀O₁₁

Average Mass

658.7850 Da

Monoisotopic Mass

658.33531 Da

IUPAC Name

(1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-({[(2R,3S,4S,5R,6R)-3-hydroxy-4-{[(2Z,5E,7S)-7-hydroxy-2-methyl-4-oxoocta-2,5-dienoyl]oxy}-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

Traditional Name

(1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-({[(2R,3S,4S,5R,6R)-3-hydroxy-4-{[(2Z,5E,7S)-7-hydroxy-2-methyl-4-oxoocta-2,5-dienoyl]oxy}-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@@H](C)O[C@@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C[C@@H]2C=C(C(C)C)[C@@]34C(O)=O)C=O)[C@@H](O)[C@@H]1OC(=O)C(\C)=C/C(=O)/C=C/C(C)O

InChI Identifier

InChI=1S/C36H50O11/c1-18(2)27-13-23-14-34(16-37)26-11-8-19(3)25(26)15-35(23,36(27,34)33(42)43)17-45-32-28(40)30(29(44-7)22(6)46-32)47-31(41)20(4)12-24(39)10-9-21(5)38/h9-10,12-13,16,18-19,21-23,25-26,28-30,32,38,40H,8,11,14-15,17H2,1-7H3,(H,42,43)/b10-9+,20-12-/t19-,21?,22-,23+,25-,26-,28+,29-,30+,32-,34-,35+,36+/m1/s1

InChI Key

ZYLVYEPSNXRLDN-UOHAVINSSA-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, 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	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, 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, 101 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
Sordaria araneosa	NPAtlas	12061545

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	3.1	ALOGPS
logP	3.97	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.14	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.89 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	172.06 m³·mol⁻¹	ChemAxon
Polarizability	70.96 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

Not Available

References

General References

Davoli P, Engel G, Werle A, Sterner O, Anke T: Neosordarin and hydroxysordarin, two new antifungal agents from Sordaria araneosa. J Antibiot (Tokyo). 2002 Apr;55(4):377-82. doi: 10.7164/antibiotics.55.377. [PubMed:12061545 ]

Showing NP-Card for Neosordarin (NP0004204)

MOL for NP0004204 (Neosordarin)

3D MOL for NP0004204 (Neosordarin)

3D SDF for NP0004204 (Neosordarin)

3D-SDF for NP0004204 (Neosordarin)

PDB for NP0004204 (Neosordarin)

3D PDB for NP0004204 (Neosordarin)

SMILES for NP0004204 (Neosordarin)

INCHI for NP0004204 (Neosordarin)

Structure for NP0004204 (Neosordarin)

3D Structure for NP0004204 (Neosordarin)