NP-MRD: Showing NP-Card for (2s)-2-[(1r,2s,3r,4r)-4-{[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}-2-({[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}methyl)-3-methylcyclopentyl]-3-hydroxypropyl (3s,4e)-4-formyl-3-(2-oxoethyl)hex-4-enoate (NP0221647)

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Record Information

Version

2.0

Created at

2022-09-05 23:16:48 UTC

Updated at

2022-09-05 23:16:48 UTC

NP-MRD ID

NP0221647

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-[(1r,2s,3r,4r)-4-{[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}-2-({[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}methyl)-3-methylcyclopentyl]-3-hydroxypropyl (3s,4e)-4-formyl-3-(2-oxoethyl)hex-4-enoate

Description

Sambacein I belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. (2s)-2-[(1r,2s,3r,4r)-4-{[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}-2-({[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}methyl)-3-methylcyclopentyl]-3-hydroxypropyl (3s,4e)-4-formyl-3-(2-oxoethyl)hex-4-enoate is found in Jasminum fluminense. Based on a literature review very few articles have been published on Sambacein I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062201162D          

 50 50  0  0  1  0            999 V2000
    7.3919   -0.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5669   -0.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544   -1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3294   -1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169   -0.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5669   -1.9673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1544   -2.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3294   -2.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169   -1.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3919   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8044   -2.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3919   -3.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6294   -2.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2794   -2.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2794   -4.1108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.0250   -5.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1113   -6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4438   -6.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8650   -6.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7049   -7.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5448   -8.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5301   -7.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  3  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  6 10  1  0  0  0  0
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 18 15  1  6  0  0  0
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 27 28  2  0  0  0  0
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 30 31  2  0  0  0  0
 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 46 49  2  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

100100  0  0  0  0  0  0  0  0999 V2000
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    7.1810   -1.0345    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5831   -1.4442   -0.0091 C   0  0  1  0  0  0  0  0  0  0  0  0
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 44 45  2  0
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 46 49  2  0
 49 50  1  0
 46 47  1  0
 47 48  2  0
 36 18  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  4 55  1  0
  6 56  1  1
  7 57  1  0
  7 58  1  0
  8 59  1  0
 10 60  1  0
 10 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  6
 16 65  1  0
 16 66  1  0
 17 67  1  0
 18 68  1  1
 19 69  1  0
 19 70  1  0
 20 71  1  6
 24 72  1  0
 24 73  1  0
 25 74  1  6
 26 75  1  0
 26 76  1  0
 27 77  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 30 78  1  0
 34 83  1  1
 35 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  6
 37 88  1  0
 37 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  6
 43 93  1  0
 43 94  1  0
 44 95  1  0
 49 97  1  0
 50 98  1  0
 50 99  1  0
 50100  1  0
 47 96  1  0
M  END


  Mrv1652309062201162D          

 50 50  0  0  1  0            999 V2000
    7.3919   -0.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5669   -0.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544   -1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3294   -1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169   -0.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5669   -1.9673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1544   -2.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3294   -2.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169   -1.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3919   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8044   -2.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3919   -3.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6294   -2.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0419   -3.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669   -3.3963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2794   -2.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669   -1.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2794   -4.1108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0998   -4.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714   -5.0040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0250   -5.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1113   -6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4438   -6.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8650   -6.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9512   -7.3160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7049   -7.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7911   -8.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5448   -8.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2837   -7.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5301   -7.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8626   -7.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3700   -8.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1237   -8.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5569   -5.4165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4707   -6.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9438   -4.8644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1368   -5.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5848   -4.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7778   -4.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5229   -5.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258   -3.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -4.1528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8668   -3.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0598   -3.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078   -3.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1639   -4.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -5.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4610   -6.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3569   -5.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049   -4.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  3  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 15  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 42 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 46 49  2  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221647

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C=O)[C@@H](CC=O)CC(=O)OC[C@H](CO)[C@@H]1C[C@@H](OC(=O)C[C@H](CC=O)C(=C/C)\C=O)[C@H](C)[C@H]1COC(=O)C[C@H](CC=O)C(=C/C)\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H50O13/c1-5-25(18-41)28(8-11-38)14-35(45)48-22-31(21-44)32-17-34(50-37(47)16-30(10-13-40)27(7-3)20-43)24(4)33(32)23-49-36(46)15-29(9-12-39)26(6-2)19-42/h5-7,11-13,18-20,24,28-34,44H,8-10,14-17,21-23H2,1-4H3/b25-5-,26-6-,27-7-/t24-,28+,29+,30+,31+,32+,33-,34-/m1/s1

> <INCHI_KEY>
FDCPUIVKFDPIQU-JAGCCVTESA-N

> <FORMULA>
C37H50O13

> <MOLECULAR_WEIGHT>
702.794

> <EXACT_MASS>
702.32514167

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
72.11990908945968

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(1R,2S,3R,4R)-4-{[(3S,4E)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}-2-({[(3S,4E)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}methyl)-3-methylcyclopentyl]-3-hydroxypropyl (3S,4E)-4-formyl-3-(2-oxoethyl)hex-4-enoate

> <JCHEM_LOGP>
0.3219907893333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.449120663143312

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.002551909935896

> <JCHEM_PKA_STRONGEST_BASIC>
-2.628974872914469

> <JCHEM_POLAR_SURFACE_AREA>
201.54999999999995

> <JCHEM_REFRACTIVITY>
183.91040000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(1R,2S,3R,4R)-4-{[(3S,4E)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}-2-({[(3S,4E)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}methyl)-3-methylcyclopentyl]-3-hydroxypropyl (3S,4E)-4-formyl-3-(2-oxoethyl)hex-4-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      13.798  -1.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.258  -1.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.488  -2.339   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.948  -2.339   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.178  -1.005   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.258  -3.672   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.488  -5.006   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.948  -5.006   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.178  -3.672   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.798  -3.672   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.568  -5.006   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.798  -6.340   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      16.108  -5.006   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      16.878  -6.340   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.418  -6.340   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.188  -5.006   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      18.418  -3.672   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      19.188  -7.673   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.720  -7.834   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.040  -9.341   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      22.447  -9.967   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      22.608 -11.499   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      21.362 -12.404   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      24.015 -12.125   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.176 -13.657   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.582 -14.283   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.743 -15.815   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      27.150 -16.441   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      22.930 -14.562   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.523 -13.935   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      20.277 -14.841   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      23.091 -16.093   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.497 -16.720   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.706 -10.111   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.545 -11.642   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.562  -9.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.055  -9.400   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      16.025  -8.256   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.519  -8.576   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.043 -10.041   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.488  -7.432   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.982  -7.752   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.951  -6.608   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.445  -6.928   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.415  -5.783   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      11.506  -9.217   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.536 -10.361   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.060 -11.826   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.000  -9.537   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.969  -8.392   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   36                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   34                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   25   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32                                                            
CONECT   34   20   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   18   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   42   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₀O₁₃

Average Mass

702.7940 Da

Monoisotopic Mass

702.32514 Da

IUPAC Name

(2S)-2-[(1R,2S,3R,4R)-4-{[(3S,4E)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}-2-({[(3S,4E)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}methyl)-3-methylcyclopentyl]-3-hydroxypropyl (3S,4E)-4-formyl-3-(2-oxoethyl)hex-4-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C(\C=O)[C@@H](CC=O)CC(=O)OC[C@H](CO)[C@@H]1C[C@@H](OC(=O)C[C@H](CC=O)C(=C/C)\C=O)[C@H](C)[C@H]1COC(=O)C[C@H](CC=O)C(=C/C)\C=O

InChI Identifier

InChI=1S/C37H50O13/c1-5-25(18-41)28(8-11-38)14-35(45)48-22-31(21-44)32-17-34(50-37(47)16-30(10-13-40)27(7-3)20-43)24(4)33(32)23-49-36(46)15-29(9-12-39)26(6-2)19-42/h5-7,11-13,18-20,24,28-34,44H,8-10,14-17,21-23H2,1-4H3/b25-5-,26-6-,27-7-/t24-,28+,29+,30+,31+,32+,33-,34-/m1/s1

InChI Key

FDCPUIVKFDPIQU-JAGCCVTESA-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
Jasminum fluminense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monocyclic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Enal
Alpha-hydrogen aldehyde
Alpha,beta-unsaturated aldehyde
Carboxylic acid ester
Carboxylic acid derivative
Organic oxide
Primary alcohol
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Aldehyde
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	0.32	ChemAxon
pKa (Strongest Acidic)	15	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	201.55 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	183.91 m³·mol⁻¹	ChemAxon
Polarizability	72.12 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

101942514

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-[(1r,2s,3r,4r)-4-{[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}-2-({[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}methyl)-3-methylcyclopentyl]-3-hydroxypropyl (3s,4e)-4-formyl-3-(2-oxoethyl)hex-4-enoate (NP0221647)

MOL for NP0221647 ((2s)-2-[(1r,2s,3r,4r)-4-{[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}-2-({[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}methyl)-3-methylcyclopentyl]-3-hydroxypropyl (3s,4e)-4-formyl-3-(2-oxoethyl)hex-4-enoate)

3D MOL for NP0221647 ((2s)-2-[(1r,2s,3r,4r)-4-{[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}-2-({[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}methyl)-3-methylcyclopentyl]-3-hydroxypropyl (3s,4e)-4-formyl-3-(2-oxoethyl)hex-4-enoate)

3D SDF for NP0221647 ((2s)-2-[(1r,2s,3r,4r)-4-{[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}-2-({[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}methyl)-3-methylcyclopentyl]-3-hydroxypropyl (3s,4e)-4-formyl-3-(2-oxoethyl)hex-4-enoate)

3D-SDF for NP0221647 ((2s)-2-[(1r,2s,3r,4r)-4-{[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}-2-({[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}methyl)-3-methylcyclopentyl]-3-hydroxypropyl (3s,4e)-4-formyl-3-(2-oxoethyl)hex-4-enoate)

PDB for NP0221647 ((2s)-2-[(1r,2s,3r,4r)-4-{[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}-2-({[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}methyl)-3-methylcyclopentyl]-3-hydroxypropyl (3s,4e)-4-formyl-3-(2-oxoethyl)hex-4-enoate)

3D PDB for NP0221647 ((2s)-2-[(1r,2s,3r,4r)-4-{[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}-2-({[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}methyl)-3-methylcyclopentyl]-3-hydroxypropyl (3s,4e)-4-formyl-3-(2-oxoethyl)hex-4-enoate)

SMILES for NP0221647 ((2s)-2-[(1r,2s,3r,4r)-4-{[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}-2-({[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}methyl)-3-methylcyclopentyl]-3-hydroxypropyl (3s,4e)-4-formyl-3-(2-oxoethyl)hex-4-enoate)

INCHI for NP0221647 ((2s)-2-[(1r,2s,3r,4r)-4-{[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}-2-({[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}methyl)-3-methylcyclopentyl]-3-hydroxypropyl (3s,4e)-4-formyl-3-(2-oxoethyl)hex-4-enoate)

Structure for NP0221647 ((2s)-2-[(1r,2s,3r,4r)-4-{[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}-2-({[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}methyl)-3-methylcyclopentyl]-3-hydroxypropyl (3s,4e)-4-formyl-3-(2-oxoethyl)hex-4-enoate)

3D Structure for NP0221647 ((2s)-2-[(1r,2s,3r,4r)-4-{[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}-2-({[(3s,4e)-4-ethylidene-5-oxo-3-(2-oxoethyl)pentanoyl]oxy}methyl)-3-methylcyclopentyl]-3-hydroxypropyl (3s,4e)-4-formyl-3-(2-oxoethyl)hex-4-enoate)