NP-MRD: Showing NP-Card for (4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,23e)-4,6,8,10,12,14,16,18,20,22-decamethoxy-23-methylnonacosa-1,23-diene (NP0159244)

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Record Information

Version

1.0

Created at

2022-09-02 16:58:17 UTC

Updated at

2022-09-02 16:58:17 UTC

NP-MRD ID

NP0159244

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,23e)-4,6,8,10,12,14,16,18,20,22-decamethoxy-23-methylnonacosa-1,23-diene

Description

CHEMBL452968 belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. (4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,23e)-4,6,8,10,12,14,16,18,20,22-decamethoxy-23-methylnonacosa-1,23-diene is found in Stelletta clavosa. It was first documented in 2022 (PMID: 36055769). Based on a literature review a significant number of articles have been published on CHEMBL452968 (PMID: 36055768) (PMID: 36055767) (PMID: 36055766) (PMID: 36055765).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022218582D          

 50 49  0  0  1  0            999 V2000
   -0.1855   13.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634   13.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9865   13.2290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6605   13.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095   13.3587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0836   13.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326   13.4885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5066   13.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3930   15.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 31 32  1  0  0  0  0
 20 33  1  1  0  0  0
 33 34  1  0  0  0  0
 18 35  1  1  0  0  0
 35 36  1  0  0  0  0
 16 37  1  1  0  0  0
 37 38  1  0  0  0  0
 14 39  1  1  0  0  0
 39 40  1  0  0  0  0
 12 41  1  1  0  0  0
 41 42  1  0  0  0  0
 10 43  1  1  0  0  0
 43 44  1  0  0  0  0
  8 45  1  1  0  0  0
 45 46  1  0  0  0  0
  6 47  1  1  0  0  0
 47 48  1  0  0  0  0
  4 49  1  1  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

128127  0  0  0  0  0  0  0  0999 V2000
   10.8106    3.6396    2.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2238   -3.0199    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -1.7152    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -3.2452    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011   -5.2079   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346   -5.3481   -3.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829   -4.7555   -2.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -0.9530    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460   -2.0625    3.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0466   -0.8418    2.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1955    0.4171   -1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994    2.0883   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6250    1.0966   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0256    2.8038   -3.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4445    1.6516   -3.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7601    1.0615   -3.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8921    0.0277    2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5370   -1.0634    1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3015    0.4278    3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 31 30  1  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
 27 25  2  0
 25 26  1  0
 25 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  4 49  1  0
 49 50  1  0
  6 47  1  0
 47 48  1  0
  8 45  1  0
 45 46  1  0
 10 43  1  0
 43 44  1  0
 12 41  1  0
 41 42  1  0
 14 39  1  0
 39 40  1  0
 16 37  1  0
 37 38  1  0
 18 35  1  0
 35 36  1  0
 20 33  1  0
 33 34  1  0
 22 23  1  0
 23 24  1  0
 32 99  1  0
 32100  1  0
 32101  1  0
 31 97  1  0
 31 98  1  0
 30 95  1  0
 30 96  1  0
 29 93  1  0
 29 94  1  0
 28 91  1  0
 28 92  1  0
 27 90  1  0
 26 87  1  0
 26 88  1  0
 26 89  1  0
 22 83  1  1
 21 81  1  0
 21 82  1  0
 20 80  1  6
 19 78  1  0
 19 79  1  0
 18 77  1  6
 17 75  1  0
 17 76  1  0
 16 74  1  6
 15 72  1  0
 15 73  1  0
 14 71  1  1
 13 69  1  0
 13 70  1  0
 12 68  1  1
 11 66  1  0
 11 67  1  0
 10 65  1  6
  9 63  1  0
  9 64  1  0
  8 62  1  6
  7 60  1  0
  7 61  1  0
  6 59  1  6
  5 57  1  0
  5 58  1  0
  4 56  1  1
  3 54  1  0
  3 55  1  0
  2 53  1  0
  1 51  1  0
  1 52  1  0
 50126  1  0
 50127  1  0
 50128  1  0
 48123  1  0
 48124  1  0
 48125  1  0
 46120  1  0
 46121  1  0
 46122  1  0
 44117  1  0
 44118  1  0
 44119  1  0
 42114  1  0
 42115  1  0
 42116  1  0
 40111  1  0
 40112  1  0
 40113  1  0
 38108  1  0
 38109  1  0
 38110  1  0
 36105  1  0
 36106  1  0
 36107  1  0
 34102  1  0
 34103  1  0
 34104  1  0
 24 84  1  0
 24 85  1  0
 24 86  1  0
M  END


  Mrv1652309022218582D          

 50 49  0  0  1  0            999 V2000
   -0.1855   13.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634   13.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   13.2290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6605   13.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095   13.3587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0836   13.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326   13.4885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5066   13.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556   13.6182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9297   14.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6786   13.7479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3527   14.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1017   13.8776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7757   14.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5247   14.0074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1988   14.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9478   14.1371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6218   14.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3708   14.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0449   14.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7938   14.3965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8687   13.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1947   13.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4679   14.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3930   15.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2169   14.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8910   15.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6399   14.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3140   15.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0630   14.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7370   15.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4457   13.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7716   12.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0227   13.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3486   12.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5996   13.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9255   12.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1766   13.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5025   12.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535   12.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0795   12.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3305   12.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6564   12.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074   12.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334   12.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844   12.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103   12.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614   12.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   11.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  1  1  0  0  0
 33 34  1  0  0  0  0
 18 35  1  1  0  0  0
 35 36  1  0  0  0  0
 16 37  1  1  0  0  0
 37 38  1  0  0  0  0
 14 39  1  1  0  0  0
 39 40  1  0  0  0  0
 12 41  1  1  0  0  0
 41 42  1  0  0  0  0
 10 43  1  1  0  0  0
 43 44  1  0  0  0  0
  8 45  1  1  0  0  0
 45 46  1  0  0  0  0
  6 47  1  1  0  0  0
 47 48  1  0  0  0  0
  4 49  1  1  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0159244

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C(/C)[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](CC=C)OC)OC)OC)OC)OC)OC)OC)OC)OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C40H78O10/c1-14-16-17-18-20-30(3)40(50-13)29-39(49-12)28-38(48-11)27-37(47-10)26-36(46-9)25-35(45-8)24-34(44-7)23-33(43-6)22-32(42-5)21-31(41-4)19-15-2/h15,20,31-40H,2,14,16-19,21-29H2,1,3-13H3/b30-20+/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1

> <INCHI_KEY>
VVKGWBVDEPOQKN-GRSQLHGCSA-N

> <FORMULA>
C40H78O10

> <MOLECULAR_WEIGHT>
719.054

> <EXACT_MASS>
718.559498712

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
84.40959072357157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,6S,8S,10S,12S,14S,16S,18S,20S,22S,23E)-4,6,8,10,12,14,16,18,20,22-decamethoxy-23-methylnonacosa-1,23-diene

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
4.998509988999997

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.220871761918271

> <JCHEM_POLAR_SURFACE_AREA>
92.30000000000003

> <JCHEM_REFRACTIVITY>
204.33449999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,6S,8S,10S,12S,14S,16S,18S,20S,22S,23E)-4,6,8,10,12,14,16,18,20,22-decamethoxy-23-methylnonacosa-1,23-diene

> <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      -0.346  25.098   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.052  24.452   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  25.340   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.708  24.694   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.966  25.582   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.364  24.936   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.623  25.824   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.021  25.178   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.279  26.066   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.677  25.421   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.935  26.309   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.333  25.663   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.592  26.551   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.990  25.905   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.248  26.793   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.646  26.147   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.904  27.035   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.302  26.389   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.561  27.277   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.959  26.631   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.217  27.519   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.615  26.874   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      27.755  25.340   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      26.497  24.452   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.873  27.761   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.734  29.295   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.272  27.116   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      31.530  28.004   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.928  27.358   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.186  28.246   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      35.584  27.600   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.842  28.488   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      25.099  25.098   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      23.840  24.210   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      22.442  24.856   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      21.184  23.968   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      19.786  24.613   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      18.528  23.726   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.130  24.371   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      15.871  23.483   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.473  24.129   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.215  23.241   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.817  23.887   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.559  22.999   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.161  23.645   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.902  22.757   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.504  23.403   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.246  22.515   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.848  23.161   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.590  22.273   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   49                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   47                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   45                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   43                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   41                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   39                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   37                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   35                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   20   34                                                       
CONECT   34   33                                                            
CONECT   35   18   36                                                       
CONECT   36   35                                                            
CONECT   37   16   38                                                       
CONECT   38   37                                                            
CONECT   39   14   40                                                       
CONECT   40   39                                                            
CONECT   41   12   42                                                       
CONECT   42   41                                                            
CONECT   43   10   44                                                       
CONECT   44   43                                                            
CONECT   45    8   46                                                       
CONECT   46   45                                                            
CONECT   47    6   48                                                       
CONECT   48   47                                                            
CONECT   49    4   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₇₈O₁₀

Average Mass

719.0540 Da

Monoisotopic Mass

718.55950 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCC\C=C(/C)[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](CC=C)OC)OC)OC)OC)OC)OC)OC)OC)OC)OC

InChI Identifier

InChI=1S/C40H78O10/c1-14-16-17-18-20-30(3)40(50-13)29-39(49-12)28-38(48-11)27-37(47-10)26-36(46-9)25-35(45-8)24-34(44-7)23-33(43-6)22-32(42-5)21-31(41-4)19-15-2/h15,20,31-40H,2,14,16-19,21-29H2,1,3-13H3/b30-20+/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1

InChI Key

VVKGWBVDEPOQKN-GRSQLHGCSA-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
Stelletta clavosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Dialkyl ethers

Alternative Parents

Hydrocarbon derivatives

Substituents

Dialkyl ether
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	4.79	ALOGPS
logS	-7.2	ALOGPS

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

8525373

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10349918

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pays E, Radwanska M, Magez S: The Pathogenesis of African Trypanosomiasis. Annu Rev Pathol. 2022 Sep 2. doi: 10.1146/annurev-pathmechdis-031621-025153. [PubMed:36055769 ]
Khan K, Van Aken O: The colonisation of land was a likely driving force for the evolution of mitochondrial retrograde signalling in plants. J Exp Bot. 2022 Sep 3. pii: 6687801. doi: 10.1093/jxb/erac351. [PubMed:36055768 ]
Authors unspecified: Erratum. Br J Dermatol. 2022 Sep;187(3):451. doi: 10.1111/bjd.21748. [PubMed:36055767 ]
Authors unspecified: BAD and BPG guidelines for narrowband ultraviolet B phototherapy 2022. Br J Dermatol. 2022 Sep;187(3):vi. doi: 10.1111/bjd.21734. [PubMed:36055766 ]
Sprecher E: What do rare and common have in common? Br J Dermatol. 2022 Sep;187(3):279-280. doi: 10.1111/bjd.21632. [PubMed:36055765 ]
LOTUS database [Link]

Showing NP-Card for (4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,23e)-4,6,8,10,12,14,16,18,20,22-decamethoxy-23-methylnonacosa-1,23-diene (NP0159244)

MOL for NP0159244 ((4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,23e)-4,6,8,10,12,14,16,18,20,22-decamethoxy-23-methylnonacosa-1,23-diene)

3D MOL for NP0159244 ((4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,23e)-4,6,8,10,12,14,16,18,20,22-decamethoxy-23-methylnonacosa-1,23-diene)

3D SDF for NP0159244 ((4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,23e)-4,6,8,10,12,14,16,18,20,22-decamethoxy-23-methylnonacosa-1,23-diene)

3D-SDF for NP0159244 ((4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,23e)-4,6,8,10,12,14,16,18,20,22-decamethoxy-23-methylnonacosa-1,23-diene)

PDB for NP0159244 ((4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,23e)-4,6,8,10,12,14,16,18,20,22-decamethoxy-23-methylnonacosa-1,23-diene)

3D PDB for NP0159244 ((4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,23e)-4,6,8,10,12,14,16,18,20,22-decamethoxy-23-methylnonacosa-1,23-diene)

SMILES for NP0159244 ((4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,23e)-4,6,8,10,12,14,16,18,20,22-decamethoxy-23-methylnonacosa-1,23-diene)

INCHI for NP0159244 ((4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,23e)-4,6,8,10,12,14,16,18,20,22-decamethoxy-23-methylnonacosa-1,23-diene)

Structure for NP0159244 ((4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,23e)-4,6,8,10,12,14,16,18,20,22-decamethoxy-23-methylnonacosa-1,23-diene)

3D Structure for NP0159244 ((4s,6s,8s,10s,12s,14s,16s,18s,20s,22s,23e)-4,6,8,10,12,14,16,18,20,22-decamethoxy-23-methylnonacosa-1,23-diene)