NP-MRD: Showing NP-Card for (+)-Acalycixeniolide H (NP0080427)

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Record Information

Version

2.0

Created at

2022-04-29 01:27:04 UTC

Updated at

2022-04-29 01:27:04 UTC

NP-MRD ID

NP0080427

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Acalycixeniolide H

Description

Acalycixeniolide H belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. (+)-Acalycixeniolide H is found in Acalycigorgia inermis. Based on a literature review very few articles have been published on Acalycixeniolide H.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203272D          

 26 28  0  0  1  0            999 V2000
    6.3612    0.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2392    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    1.9089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4716    1.6975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8260    1.1839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9480    0.3679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7156    0.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306   -0.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346   -0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670   -0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733    0.4299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7377    1.2383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3833    1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080    1.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    0.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    1.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495    2.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951    3.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    3.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187    4.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967    5.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    5.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0423    5.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203    6.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    4.0543    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  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
  5 15  1  6  0  0  0
 13 16  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  6  0  0  0
  4 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
   -2.4472   -0.4710    2.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0800   -0.5757    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561   -0.4264    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345    0.5160    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518    1.6454    0.1384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2549    2.8578   -0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466    1.9927   -1.1013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7837    1.5648   -2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2416   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774    0.9029   -1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671    0.0600    0.0237 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1434   -0.8540   -0.0566 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4354   -0.1338   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726   -1.1129   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953   -0.4458   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -0.7134    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446   -1.6688    1.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790   -0.0783    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8732   -0.3490    1.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    0.8109   -0.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6906    1.4620   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109   -1.7118   -1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589   -1.5784   -2.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -2.6281   -1.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764   -2.3029    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819   -0.8425    0.0995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3587   -0.5758    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595   -0.2800    3.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0559   -1.4112    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8642    0.0902    2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9424   -0.0867   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9776    0.8770    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338    1.7854    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391    0.5400   -2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471    1.6710   -3.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6003    2.2181   -2.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440    2.9869   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    2.5743    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368    1.1329   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    0.3341   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    0.6437    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951   -1.4846    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235    0.6572   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357    0.4016    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -1.8412    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -1.6504   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424    0.2355   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578   -1.7424    2.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844   -2.6978    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -1.3010    2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816    2.4031    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9922    1.7516   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4485    0.7885    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440   -2.6892    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255   -2.8400   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760   -0.6523   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 18  1  0
 18 19  2  0
 18 16  1  0
 16 17  1  0
 16 15  2  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  7  1  0
  7  8  1  6
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 26  1  0
 26 25  1  0
 25 24  1  0
 24 22  1  0
 22 23  2  0
 22 12  1  0
 26 11  1  0
  5  7  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 15 47  1  0
 14 45  1  0
 14 46  1  0
 13 43  1  0
 13 44  1  0
 12 42  1  1
 11 41  1  1
 10 39  1  0
 10 40  1  0
  9 37  1  0
  9 38  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  5 33  1  1
  4 31  1  0
  4 32  1  0
  3 29  1  0
  3 30  1  0
  1 27  1  0
  1 28  1  0
 26 56  1  6
 25 54  1  0
 25 55  1  0
M  END


  Mrv1652304292203272D          

 26 28  0  0  1  0            999 V2000
    6.3612    0.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2392    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    1.9089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4716    1.6975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8260    1.1839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9480    0.3679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7156    0.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306   -0.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346   -0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670   -0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733    0.4299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7377    1.2383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3833    1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080    1.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    0.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    1.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495    2.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951    3.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    3.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187    4.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967    5.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    5.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0423    5.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203    6.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    4.0543    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  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
  5 15  1  6  0  0  0
 13 16  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  6  0  0  0
  4 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0080427

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(\C)=C\CC[C@H]1[C@H]2CC[C@]3(C)O[C@H]3CCC(=C)[C@@H]2COC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O5/c1-13-8-9-18-21(3,26-18)11-10-15-16(20(23)25-12-17(13)15)7-5-6-14(2)19(22)24-4/h6,15-18H,1,5,7-12H2,2-4H3/b14-6+/t15-,16+,17+,18+,21+/m1/s1

> <INCHI_KEY>
CHMJTHCMQMJKCL-HDZIJYMBSA-N

> <FORMULA>
C21H30O5

> <MOLECULAR_WEIGHT>
362.466

> <EXACT_MASS>
362.209324066

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.261748959670356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E)-2-methyl-5-[(1S,4S,6S,10R,14S)-4-methyl-9-methylidene-13-oxo-5,12-dioxatricyclo[8.4.0.0^{4,6}]tetradecan-14-yl]pent-2-enoate

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.6988812493333345

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.222778181757516

> <JCHEM_POLAR_SURFACE_AREA>
65.13

> <JCHEM_REFRACTIVITY>
98.4807

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E)-2-methyl-5-[(1S,4S,6S,10R,14S)-4-methyl-9-methylidene-13-oxo-5,12-dioxatricyclo[8.4.0.0^{4,6}]tetradecan-14-yl]pent-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      11.874   1.081   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.646   2.604   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.852   3.563   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.214   3.169   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.008   2.210   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.236   0.687   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   0.123   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.432  -0.626   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.390  -1.831   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.971  -1.115   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.538  -0.551   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.803   0.802   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.110   2.312   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.315   3.270   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.855   3.230   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.650   1.823   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.375   3.665   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.986   4.692   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.191   5.651   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.963   7.174   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.168   8.132   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.941   9.655   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.508  10.220   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.146  10.614   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.918  12.137   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.601   7.568   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   18                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    1                                                       
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   16   17                                             
CONECT   14   13   15                                                       
CONECT   15   14    5                                                       
CONECT   16   13   12                                                       
CONECT   17   13                                                            
CONECT   18    4   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   21                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₅

Average Mass

362.4660 Da

Monoisotopic Mass

362.20932 Da

IUPAC Name

methyl (2E)-2-methyl-5-[(1S,4S,6S,10R,14S)-4-methyl-9-methylidene-13-oxo-5,12-dioxatricyclo[8.4.0.0^{4,6}]tetradecan-14-yl]pent-2-enoate

Traditional Name

methyl (2E)-2-methyl-5-[(1S,4S,6S,10R,14S)-4-methyl-9-methylidene-13-oxo-5,12-dioxatricyclo[8.4.0.0^{4,6}]tetradecan-14-yl]pent-2-enoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(\C)=C\CC[C@H]1[C@H]2CC[C@]3(C)O[C@H]3CCC(=C)[C@@H]2COC1=O

InChI Identifier

InChI=1S/C21H30O5/c1-13-8-9-18-21(3,26-18)11-10-15-16(20(23)25-12-17(13)15)7-5-6-14(2)19(22)24-4/h6,15-18H,1,5,7-12H2,2-4H3/b14-6+/t15-,16+,17+,18+,21+/m1/s1

InChI Key

CHMJTHCMQMJKCL-HDZIJYMBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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
Acalycigorgia inermis	Sea fans	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta valerolactone
Fatty acid ester
Delta_valerolactone
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Methyl ester
Enoate ester
Carboxylic acid ester
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	3.49	ALOGPS
logP	3.7	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.48 m³·mol⁻¹	ChemAxon
Polarizability	40.26 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

C00045605

Chemspider ID

8151497

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9975905

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-Acalycixeniolide H (NP0080427)

MOL for NP0080427 ((+)-Acalycixeniolide H)

3D MOL for NP0080427 ((+)-Acalycixeniolide H)

3D SDF for NP0080427 ((+)-Acalycixeniolide H)

3D-SDF for NP0080427 ((+)-Acalycixeniolide H)

PDB for NP0080427 ((+)-Acalycixeniolide H)

3D PDB for NP0080427 ((+)-Acalycixeniolide H)

SMILES for NP0080427 ((+)-Acalycixeniolide H)

INCHI for NP0080427 ((+)-Acalycixeniolide H)

Structure for NP0080427 ((+)-Acalycixeniolide H)

3D Structure for NP0080427 ((+)-Acalycixeniolide H)