NP-MRD: Showing NP-Card for 12-(but-2-en-2-yl)-8-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione (NP0145609)

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Record Information

Version

2.0

Created at

2022-09-02 00:50:58 UTC

Updated at

2022-09-02 00:50:58 UTC

NP-MRD ID

NP0145609

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-(but-2-en-2-yl)-8-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione

Description

Gulmirecin B belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 12-(but-2-en-2-yl)-8-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione is found in Pyxidicoccus fallax. Based on a literature review very few articles have been published on Gulmirecin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022202502D          

 31 32  0  0  0  0            999 V2000
    3.6791    2.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    3.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    2.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    3.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    2.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041    1.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    1.2644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    1.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607    2.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454    2.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  5 31  1  0  0  0  0
M  END

     RDKit          3D

 65 66  0  0  0  0  0  0  0  0999 V2000
   -5.9745    2.4343    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321    1.4827    1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8494    1.5797    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905    2.6491   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960    0.6229    0.3779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3788    1.3310    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776    1.6592   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028    1.1222   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309    1.6119   -2.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    0.0711   -0.5322 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4093    0.0372   -0.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341    0.1691    0.0216 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2291   -0.8714    0.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492   -0.3641    0.5172 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5608   -0.3028    2.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8361    0.2259    2.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5432    1.0512    0.0197 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3170    1.0318   -1.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    1.4280   -0.2305 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6806    2.4963    0.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014   -1.3011   -0.8796 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4016   -2.0901   -1.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -2.0605    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989   -1.6922    1.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -3.3518    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -3.2909    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -2.5122    0.1967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8775   -3.4541   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5206   -1.5874    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671   -1.9857    1.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -0.3500    1.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496    2.2144    0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6379    2.3577    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6201    3.4944    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726    0.7287    1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3912    0.8858   -3.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188    0.1978    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271    0.2783    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747   -0.9941    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010    0.3608    2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499   -1.3257    2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4752   -0.1156    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0779    1.7283    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743    1.9119   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459    1.7426   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005    3.3114    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729   -1.1582   -1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127   -2.3156   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -3.5829   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6222   -2.8268    1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3157   -4.3497   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3276   -3.0163   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31  5  1  0
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 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  6
 28 63  1  0
 28 64  1  0
 28 65  1  0
M  END


  Mrv1652309022202502D          

 31 32  0  0  0  0            999 V2000
    3.6791    2.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    3.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    2.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    3.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    2.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041    1.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    1.2644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    1.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607    2.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454    2.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  5 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0145609

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C1CC=C(C)C(OC2OC(CO)C(O)C2O)C(O)C(=O)CCC(C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O9/c1-5-11(2)15-9-7-12(3)20(31-22-19(27)18(26)16(10-23)30-22)17(25)14(24)8-6-13(4)21(28)29-15/h5,7,13,15-20,22-23,25-27H,6,8-10H2,1-4H3

> <INCHI_KEY>
CHKQEDFOMALSCO-UHFFFAOYSA-N

> <FORMULA>
C22H34O9

> <MOLECULAR_WEIGHT>
442.505

> <EXACT_MASS>
442.220282675

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.79358459062411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-(but-2-en-2-yl)-8-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.9971905169999989

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.604585210555541

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.013063722488052

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981143614140973

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
111.06849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-(but-2-en-2-yl)-8-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       6.868   5.045   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.534   5.815   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.534   7.355   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.868   8.125   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.200   8.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.200   6.585   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.867   5.815   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.533   6.585   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.906   5.178   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.533   8.125   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.199   7.355   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.199   5.815   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.445   4.910   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.969   3.445   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.874   2.199   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.406   2.360   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.571   3.445   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.476   2.199   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.047   4.910   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.511   5.386   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.199   8.895   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.134   8.125   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.199  10.435   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.134  11.205   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.533  11.205   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.867  10.435   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.200  11.205   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.200  12.745   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.534  10.435   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.868  11.205   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.534   8.895   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   12   20                                                  
CONECT   20   19                                                            
CONECT   21   10   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29    5                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₄O₉

Average Mass

442.5050 Da

Monoisotopic Mass

442.22028 Da

IUPAC Name

12-(but-2-en-2-yl)-8-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione

Traditional Name

12-(but-2-en-2-yl)-8-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione

CAS Registry Number

Not Available

SMILES

CC=C(C)C1CC=C(C)C(OC2OC(CO)C(O)C2O)C(O)C(=O)CCC(C)C(=O)O1

InChI Identifier

InChI=1S/C22H34O9/c1-5-11(2)15-9-7-12(3)20(31-22-19(27)18(26)16(10-23)30-22)17(25)14(24)8-6-13(4)21(28)29-15/h5,7,13,15-20,22-23,25-27H,6,8-10H2,1-4H3

InChI Key

CHKQEDFOMALSCO-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Pyxidicoccus fallax	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
O-glycosyl compound
Glycosyl compound
Pentose monosaccharide
Monosaccharide
Tetrahydrofuran
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	0.52	ALOGPS
logP	1	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	12.01	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	111.07 m³·mol⁻¹	ChemAxon
Polarizability	45.79 Å³	ChemAxon
Number of Rings	2	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585464

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-(but-2-en-2-yl)-8-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione (NP0145609)

MOL for NP0145609 (12-(but-2-en-2-yl)-8-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione)

3D MOL for NP0145609 (12-(but-2-en-2-yl)-8-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione)

3D SDF for NP0145609 (12-(but-2-en-2-yl)-8-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione)

3D-SDF for NP0145609 (12-(but-2-en-2-yl)-8-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione)

PDB for NP0145609 (12-(but-2-en-2-yl)-8-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione)

3D PDB for NP0145609 (12-(but-2-en-2-yl)-8-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione)

SMILES for NP0145609 (12-(but-2-en-2-yl)-8-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione)

INCHI for NP0145609 (12-(but-2-en-2-yl)-8-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione)

Structure for NP0145609 (12-(but-2-en-2-yl)-8-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione)

3D Structure for NP0145609 (12-(but-2-en-2-yl)-8-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-7-hydroxy-3,9-dimethyl-1-oxacyclododec-9-ene-2,6-dione)