NP-MRD: Showing NP-Card for (1s,2s,4r,7s,11r,14r,16s)-16-(dimethylamino)-14-(prop-1-en-2-yl)-8-(propan-2-ylidene)-3,6,15-trioxatetracyclo[9.3.1.1⁴,⁷.0²,⁴]hexadecane-5,9,12-trione (NP0324913)

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Record Information

Version

2.0

Created at

2022-09-12 05:16:14 UTC

Updated at

2022-09-12 05:16:14 UTC

NP-MRD ID

NP0324913

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4r,7s,11r,14r,16s)-16-(dimethylamino)-14-(prop-1-en-2-yl)-8-(propan-2-ylidene)-3,6,15-trioxatetracyclo[9.3.1.1⁴,⁷.0²,⁴]hexadecane-5,9,12-trione

Description

Alanolide belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. (1s,2s,4r,7s,11r,14r,16s)-16-(dimethylamino)-14-(prop-1-en-2-yl)-8-(propan-2-ylidene)-3,6,15-trioxatetracyclo[9.3.1.1⁴,⁷.0²,⁴]hexadecane-5,9,12-trione is found in Antillogorgia acerosa. Based on a literature review very few articles have been published on Alanolide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122207162D          

 28 31  0  0  1  0            999 V2000
    4.3576    4.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727    3.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042    2.6516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4371    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721    1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9005    0.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852    0.9942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0186    0.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004    0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809   -0.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    1.4785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4723    1.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    1.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592    2.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005    2.2578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5053    3.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1276    2.5332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9921    2.4027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8867    1.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396    2.3792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9555    2.8402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141    2.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127    3.6633    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
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  6  0  0  0
  8 24  1  1  0  0  0
 20 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
    4.7878   -0.2900    1.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433    0.6189    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266    2.0392    1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621    0.3237   -0.2382 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5251   -1.0660   -0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376   -1.9872   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -3.0498    0.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -1.4077   -0.0704 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2373   -2.3156    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -2.5062    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706   -3.7375   -0.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490   -1.5441   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970   -1.7391    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455   -2.9016    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5003   -0.7981    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -0.3399   -1.0078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4921   -0.6381   -2.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703    0.5328   -2.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    1.0991   -3.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751    1.0082   -1.4864 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5778    2.1585   -1.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614    0.8059   -1.3595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8880    0.7112   -0.0756 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3085   -0.2459    0.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169    0.7922   -0.4592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9713    1.9942   -0.2537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425    2.6229   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349    2.7851    0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   -1.3215    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695   -0.0183    2.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129    2.7242    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912    2.3476    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756    2.1332    2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614    1.0047   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572   -1.0549   -1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363   -1.4901   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -1.1802   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379   -1.9119    1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -3.2881    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144   -3.1083    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635   -3.7967    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997   -2.6951    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    0.2571    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341   -0.9244   -1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4360   -1.1421    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176    0.1021   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    0.5152   -2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    1.6575    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712    0.5228    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    3.2616   -1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    1.9777   -2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863    3.3821   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598    3.7974    0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729    2.3032    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    3.0202    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
 26 28  1  0
 26 25  1  0
 25 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  8  6  1  0
  6  7  2  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
 20 25  1  0
 22 20  1  0
  4 23  1  0
 12 16  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 25 49  1  1
 16 46  1  6
 22 47  1  6
 23 48  1  1
  8 37  1  6
  9 38  1  0
  9 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
  5 35  1  0
  5 36  1  0
  4 34  1  6
  3 31  1  0
  3 32  1  0
  3 33  1  0
  1 29  1  0
  1 30  1  0
M  END


  Mrv1652309122207162D          

 28 31  0  0  1  0            999 V2000
    4.3576    4.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727    3.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042    2.6516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4371    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721    1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9005    0.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852    0.9942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0186    0.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004    0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809   -0.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    1.4785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4723    1.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    1.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592    2.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005    2.2578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5053    3.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1276    2.5332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9921    2.4027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8867    1.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396    2.3792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9555    2.8402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141    2.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127    3.6633    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
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  6  0  0  0
  8 24  1  1  0  0  0
 20 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324913

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)[C@H]1[C@H]2OC(=O)[C@@]11O[C@H]1[C@H]1O[C@H](CC(=O)C2=C(C)C)C(=O)C[C@@H]1C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO6/c1-9(2)11-7-12(23)14-8-13(24)15(10(3)4)17-18(22(5)6)21(20(25)27-17)19(28-21)16(11)26-14/h11,14,16-19H,1,7-8H2,2-6H3/t11-,14-,16+,17+,18+,19+,21-/m1/s1

> <INCHI_KEY>
JMAHEPBXXRMKKD-KZADEUHTSA-N

> <FORMULA>
C21H27NO6

> <MOLECULAR_WEIGHT>
389.448

> <EXACT_MASS>
389.183837593

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.78174946970971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R,7S,11R,14R,16S)-16-(dimethylamino)-14-(prop-1-en-2-yl)-8-(propan-2-ylidene)-3,6,15-trioxatetracyclo[9.3.1.1^{4,7}.0^{2,4}]hexadecane-5,9,12-trione

> <JCHEM_LOGP>
1.9637785269999992

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.614192816402277

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.679542316666804

> <JCHEM_PKA_STRONGEST_BASIC>
6.10674313717979

> <JCHEM_POLAR_SURFACE_AREA>
85.44

> <JCHEM_REFRACTIVITY>
99.86539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,7S,11R,14R,16S)-16-(dimethylamino)-14-(prop-1-en-2-yl)-8-(propan-2-ylidene)-3,6,15-trioxatetracyclo[9.3.1.1^{4,7}.0^{2,4}]hexadecane-5,9,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       8.134   7.483   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.282   6.457   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.745   6.939   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.968   4.950   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.149   3.937   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.841   2.408   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.014   1.410   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.372   1.856   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.501   0.515   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.974   0.108   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.564  -1.377   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.855   1.258   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.594   0.375   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.728  -1.159   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.198   1.026   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.130   2.760   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.748   2.118   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.385   3.614   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.044   4.372   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.294   4.215   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.677   5.741   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.838   4.729   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.452   4.485   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.255   2.942   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.061   4.441   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.784   5.302   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       0.400   4.626   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.890   6.838   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   25                                             
CONECT   21   20   22                                                       
CONECT   22   21   20   23                                                  
CONECT   23   22    4   24                                                  
CONECT   24   23    8                                                       
CONECT   25   20   16   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₇NO₆

Average Mass

389.4480 Da

Monoisotopic Mass

389.18384 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CN(C)[C@H]1[C@H]2OC(=O)[C@@]11O[C@H]1[C@H]1O[C@H](CC(=O)C2=C(C)C)C(=O)C[C@@H]1C(C)=C

InChI Identifier

InChI=1S/C21H27NO6/c1-9(2)11-7-12(23)14-8-13(24)15(10(3)4)17-18(22(5)6)21(20(25)27-17)19(28-21)16(11)26-14/h11,14,16-19H,1,7-8H2,2-6H3/t11-,14-,16+,17+,18+,19+,21-/m1/s1

InChI Key

JMAHEPBXXRMKKD-KZADEUHTSA-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
Antillogorgia acerosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxanes

Sub Class

Not Available

Direct Parent

Oxanes

Alternative Parents

Substituents

Gamma butyrolactone
Oxane
Oxolane
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Amine
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00002454

Chemspider ID

10307650

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21722762

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,4r,7s,11r,14r,16s)-16-(dimethylamino)-14-(prop-1-en-2-yl)-8-(propan-2-ylidene)-3,6,15-trioxatetracyclo[9.3.1.1⁴,⁷.0²,⁴]hexadecane-5,9,12-trione (NP0324913)

MOL for NP0324913 ((1s,2s,4r,7s,11r,14r,16s)-16-(dimethylamino)-14-(prop-1-en-2-yl)-8-(propan-2-ylidene)-3,6,15-trioxatetracyclo[9.3.1.1⁴,⁷.0²,⁴]hexadecane-5,9,12-trione)

3D MOL for NP0324913 ((1s,2s,4r,7s,11r,14r,16s)-16-(dimethylamino)-14-(prop-1-en-2-yl)-8-(propan-2-ylidene)-3,6,15-trioxatetracyclo[9.3.1.1⁴,⁷.0²,⁴]hexadecane-5,9,12-trione)

3D SDF for NP0324913 ((1s,2s,4r,7s,11r,14r,16s)-16-(dimethylamino)-14-(prop-1-en-2-yl)-8-(propan-2-ylidene)-3,6,15-trioxatetracyclo[9.3.1.1⁴,⁷.0²,⁴]hexadecane-5,9,12-trione)

3D-SDF for NP0324913 ((1s,2s,4r,7s,11r,14r,16s)-16-(dimethylamino)-14-(prop-1-en-2-yl)-8-(propan-2-ylidene)-3,6,15-trioxatetracyclo[9.3.1.1⁴,⁷.0²,⁴]hexadecane-5,9,12-trione)

PDB for NP0324913 ((1s,2s,4r,7s,11r,14r,16s)-16-(dimethylamino)-14-(prop-1-en-2-yl)-8-(propan-2-ylidene)-3,6,15-trioxatetracyclo[9.3.1.1⁴,⁷.0²,⁴]hexadecane-5,9,12-trione)

3D PDB for NP0324913 ((1s,2s,4r,7s,11r,14r,16s)-16-(dimethylamino)-14-(prop-1-en-2-yl)-8-(propan-2-ylidene)-3,6,15-trioxatetracyclo[9.3.1.1⁴,⁷.0²,⁴]hexadecane-5,9,12-trione)

SMILES for NP0324913 ((1s,2s,4r,7s,11r,14r,16s)-16-(dimethylamino)-14-(prop-1-en-2-yl)-8-(propan-2-ylidene)-3,6,15-trioxatetracyclo[9.3.1.1⁴,⁷.0²,⁴]hexadecane-5,9,12-trione)

INCHI for NP0324913 ((1s,2s,4r,7s,11r,14r,16s)-16-(dimethylamino)-14-(prop-1-en-2-yl)-8-(propan-2-ylidene)-3,6,15-trioxatetracyclo[9.3.1.1⁴,⁷.0²,⁴]hexadecane-5,9,12-trione)

Structure for NP0324913 ((1s,2s,4r,7s,11r,14r,16s)-16-(dimethylamino)-14-(prop-1-en-2-yl)-8-(propan-2-ylidene)-3,6,15-trioxatetracyclo[9.3.1.1⁴,⁷.0²,⁴]hexadecane-5,9,12-trione)

3D Structure for NP0324913 ((1s,2s,4r,7s,11r,14r,16s)-16-(dimethylamino)-14-(prop-1-en-2-yl)-8-(propan-2-ylidene)-3,6,15-trioxatetracyclo[9.3.1.1⁴,⁷.0²,⁴]hexadecane-5,9,12-trione)