NP-MRD: Showing NP-Card for Methyl 3S-hydroxy-10,11-seco-harzianate (NP0044656)

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Record Information

Version

1.0

Created at

2022-02-24 21:11:00 UTC

Updated at

2022-02-24 21:11:00 UTC

NP-MRD ID

NP0044656

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Methyl 3S-hydroxy-10,11-seco-harzianate

Description

It was first documented in 2021 (PMID: 33755460). Based on a literature review very few articles have been published on methyl 2-[(1R,4S,6S,7R,9S,10S,12R)-10-hydroxy-4,6,12,13,13-pentamethyl-5-oxotricyclo[7.3.1.0¹,⁷]Tridecan-6-yl]acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652302242222112D          

 27 29  0  0  1  0            999 V2000
    0.6610    1.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    1.2814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8937    1.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    1.0942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1075    0.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    0.2697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7220   -0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416   -0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    0.1139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8973   -0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    0.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075    1.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060    1.3793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7534    2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    2.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220    3.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291   -0.3371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7390   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884   -0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064    0.6968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2800    0.9460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485   -0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  6  0  0  0
  6 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
    5.5141    0.6843    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419    0.5632    0.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.0933   -0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249   -0.1983   -1.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190   -0.0969   -1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716    0.3327   -0.2834 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7339    1.7166    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090   -0.5939    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344   -0.1503    1.9434 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -2.0676    0.8352 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7690   -2.6644    2.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   -2.4115    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240   -1.4496    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948   -0.1968    0.0487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3893    0.9269    1.0053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1951    0.4498    2.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    2.1620    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    2.1709   -0.9350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8579    2.3338   -1.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888    0.9658   -1.7523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4682    1.1290   -1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523    0.1026   -0.8589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2454   -0.2641   -0.9270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1739   -1.4526   -1.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913   -0.3170   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592   -0.2310    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6940    1.6025    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893    0.7789   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -1.0999   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.6162   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    2.4943   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341    2.1131   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.7525    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403   -2.5412    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361   -2.0772    3.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209   -3.7149    2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880   -2.7227    2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -2.6881   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -3.3902    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143   -1.9787    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -1.2071    1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    1.1902    1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161   -0.5459    2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    0.4185    3.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    1.2262    2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415    2.4944    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    3.0482    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562    3.0519   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187    2.8397   -1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    0.9719   -2.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498    2.1517   -1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    0.8919   -2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452   -0.8353   -1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -1.3725   -2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196   -2.4225   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665   -1.4139   -2.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162   -1.3472    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866    0.4814    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304   -0.3031   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 21 22  1  0
 22 14  1  0
 14 13  1  1
 13 12  1  0
 12 10  1  0
 10 11  1  0
 10  8  1  0
  8  9  2  0
  8  6  1  0
  6  7  1  1
  6  5  1  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 14 23  1  0
 23 24  1  6
 23 25  1  0
 18 20  1  0
 23 20  1  0
  6 22  1  0
 20 50  1  6
 21 51  1  0
 21 52  1  0
 22 53  1  6
 13 40  1  0
 13 41  1  0
 12 38  1  0
 12 39  1  0
 10 34  1  6
 11 35  1  0
 11 36  1  0
 11 37  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  5 29  1  0
  5 30  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 15 42  1  1
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  6
 19 49  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
M  END


  Mrv1652302242222112D          

 27 29  0  0  1  0            999 V2000
    0.6610    1.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    1.2814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8937    1.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    1.0942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1075    0.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    0.2697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7220   -0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416   -0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    0.1139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8973   -0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    0.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075    1.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060    1.3793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7534    2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    2.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220    3.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291   -0.3371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7390   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884   -0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064    0.6968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2800    0.9460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485   -0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  6  0  0  0
  6 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044656

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@]3([H])[C@@](CC[C@H](C)C(=O)[C@@]3(C)CC(=O)OC)([C@H](C)C[C@@H]1O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O4/c1-12-7-8-21-13(2)9-15(22)14(19(21,3)4)10-16(21)20(5,18(12)24)11-17(23)25-6/h12-16,22H,7-11H2,1-6H3/t12-,13+,14+,15-,16-,20-,21+/m0/s1

> <INCHI_KEY>
AAXXFFZEINVIKA-PEQXAJLWSA-N

> <FORMULA>
C21H34O4

> <MOLECULAR_WEIGHT>
350.499

> <EXACT_MASS>
350.245709575

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
39.75036999694934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(1R,4S,6S,7R,9S,10S,12R)-10-hydroxy-4,6,12,13,13-pentamethyl-5-oxotricyclo[7.3.1.0^{1,7}]tridecan-6-yl]acetate

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.533081193666666

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.757418362501344

> <JCHEM_PKA_STRONGEST_BASIC>
-0.717904934222484

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
96.41720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1R,4S,6S,7R,9S,10S,12R)-10-hydroxy-4,6,12,13,13-pentamethyl-5-oxotricyclo[7.3.1.0^{1,7}]tridecan-6-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-22         0                                  
HETATM    1  H   UNK     0       1.234   3.644   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       2.130   2.392   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.535   3.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.731   2.043   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       5.801   0.935   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       4.101   0.503   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.081  -0.758   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.611  -0.909   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.679   0.213   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.142  -0.271   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.490   1.757   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.787   2.587   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.171   2.575   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.006   3.869   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.612   4.009   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.574   5.212   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.096   4.979   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.014   6.646   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.977   7.848   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.854  -0.629   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.246  -2.119   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.285  -0.273   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.945   1.301   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.523   1.766   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.090   1.355   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.517  -0.075   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.689   0.716   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   23   25                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6   13                                             
CONECT    5    4                                                            
CONECT    6    4    7   20   25                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    4   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20    6   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22    2   24                                                  
CONECT   24   23                                                            
CONECT   25    6    2   26   27                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-[(1R,4S,6S,7R,9S,10S,12R)-10-hydroxy-4,6,12,13,13-pentamethyl-5-oxotricyclo[7.3.1.0,]tridecan-6-yl]acetic acid	Generator

Chemical Formula

C₂₁H₃₄O₄

Average Mass

350.4990 Da

Monoisotopic Mass

350.24571 Da

IUPAC Name

methyl 2-[(1R,4S,6S,7R,9S,10S,12R)-10-hydroxy-4,6,12,13,13-pentamethyl-5-oxotricyclo[7.3.1.0^{1,7}]tridecan-6-yl]acetate

Traditional Name

methyl [(1R,4S,6S,7R,9S,10S,12R)-10-hydroxy-4,6,12,13,13-pentamethyl-5-oxotricyclo[7.3.1.0^{1,7}]tridecan-6-yl]acetate

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@]3([H])[C@@](CC[C@H](C)C(=O)[C@@]3(C)CC(=O)OC)([C@H](C)C[C@@H]1O)C2(C)C

InChI Identifier

InChI=1S/C21H34O4/c1-12-7-8-21-13(2)9-15(22)14(19(21,3)4)10-16(21)20(5,18(12)24)11-17(23)25-6/h12-16,22H,7-11H2,1-6H3/t12-,13+,14+,15-,16-,20-,21+/m0/s1

InChI Key

AAXXFFZEINVIKA-PEQXAJLWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Trichoderma	Linington's dataset npmrd_submissions_20220207	33755460

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	3.56	ALOGPS
logP	3.53	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	19.76	ChemAxon
pKa (Strongest Basic)	-0.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	96.42 m³·mol⁻¹	ChemAxon
Polarizability	39.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

103885831

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zou JX, Song YP, Zeng ZQ, Ji NY: Proharziane and Harziane Derivatives from the Marine Algicolous Fungus Trichoderma asperelloides RR-dl-6-11. J Nat Prod. 2021 Apr 23;84(4):1414-1419. doi: 10.1021/acs.jnatprod.1c00188. Epub 2021 Mar 23. [PubMed:33755460 ]

Showing NP-Card for Methyl 3S-hydroxy-10,11-seco-harzianate (NP0044656)

MOL for NP0044656 (Methyl 3S-hydroxy-10,11-seco-harzianate)

3D MOL for NP0044656 (Methyl 3S-hydroxy-10,11-seco-harzianate)

3D SDF for NP0044656 (Methyl 3S-hydroxy-10,11-seco-harzianate)

3D-SDF for NP0044656 (Methyl 3S-hydroxy-10,11-seco-harzianate)

PDB for NP0044656 (Methyl 3S-hydroxy-10,11-seco-harzianate)

3D PDB for NP0044656 (Methyl 3S-hydroxy-10,11-seco-harzianate)

SMILES for NP0044656 (Methyl 3S-hydroxy-10,11-seco-harzianate)

INCHI for NP0044656 (Methyl 3S-hydroxy-10,11-seco-harzianate)

Structure for NP0044656 (Methyl 3S-hydroxy-10,11-seco-harzianate)

3D Structure for NP0044656 (Methyl 3S-hydroxy-10,11-seco-harzianate)