NP-MRD: Showing NP-Card for (1r,3e,7e,11r,12s,15s)-4,8-dimethyl-15-(4-methylpent-3-en-1-yl)spiro[bicyclo[9.3.1]pentadecane-12,2'-oxirane]-3,7-diene-15-carboxylic acid (NP0276397)

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Record Information

Version

2.0

Created at

2022-09-09 00:30:17 UTC

Updated at

2022-09-09 00:30:17 UTC

NP-MRD ID

NP0276397

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3e,7e,11r,12s,15s)-4,8-dimethyl-15-(4-methylpent-3-en-1-yl)spiro[bicyclo[9.3.1]pentadecane-12,2'-oxirane]-3,7-diene-15-carboxylic acid

Description

Emericellene B belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review very few articles have been published on Emericellene B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092202302D          

 28 30  0  0  1  0            999 V2000
    1.9896   -5.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -5.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963   -5.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691   -4.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   -3.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -2.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210   -1.7634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7471   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -0.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102   -2.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648   -0.9403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4496   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905   -0.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466   -1.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -2.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436   -2.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180   -2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   -2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -3.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -3.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362   -2.2236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3953   -1.8606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3392   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239   -0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -2.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278   -1.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  1  0  0  0
M  END

     RDKit          3D

 66 68  0  0  0  0  0  0  0  0999 V2000
    3.6282    2.7451   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    1.9521    1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.6246    2.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983    0.6775    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120   -0.0340    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.5731    0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -1.2934   -0.0403 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6460   -2.3684   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -3.5766   -0.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359   -2.0634   -1.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501   -0.6469   -1.1117 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4637    0.6138   -1.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735    1.1511   -2.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    1.8669   -1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709    1.8802   -2.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713    2.6607   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485    2.6256    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880    1.3214    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8936    0.4402    1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004   -0.1571    2.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -0.0631    1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492   -1.3976    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -2.0734    0.7765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6438   -3.2338   -0.1052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8740   -2.9483   -1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689   -1.6849   -2.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.6172    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259   -3.8479    0.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    3.8094    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634    2.2734   -0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275    2.7463   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246    2.0090    3.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8847    2.8595    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946    3.6110    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    0.0624    2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881    0.6234   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -0.8953   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359   -1.3617    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    0.2622    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943   -1.2428   -2.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742   -0.3500   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    0.5724   -2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    1.3938   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864    0.9252   -3.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128    2.1162   -3.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014    0.8610   -2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402    2.5695   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919    2.5369   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332    3.7432   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972    3.0466    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516    3.3962    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284    1.0947   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113    0.4263    3.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639   -1.2164    2.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9191   -0.1342    2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -0.0912    2.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477    0.7320    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   -2.0849    1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515   -1.5335    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414   -2.5296    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956   -2.9498   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -3.8420   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -1.8996   -2.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282   -1.1896   -2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753   -4.9258    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -5.4046   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7 11  1  0
 11 26  1  0
 26 25  1  0
 25 24  1  0
 24 27  1  0
 27 28  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 19  1  0
 19 20  1  0
 19 18  2  0
 18 17  1  0
 17 16  1  0
 16 14  1  0
 14 15  1  0
 14 13  2  0
 13 12  1  0
  7  8  1  6
  8 10  1  0
  8  9  2  0
 23  7  1  0
 12 11  1  0
 24 28  1  1
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
 11 41  1  1
 26 63  1  0
 26 64  1  0
 25 61  1  0
 25 62  1  0
 27 65  1  0
 27 66  1  0
 23 60  1  1
 22 58  1  0
 22 59  1  0
 21 56  1  0
 21 57  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 18 52  1  0
 17 50  1  0
 17 51  1  0
 16 48  1  0
 16 49  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 13 44  1  0
 12 42  1  0
 12 43  1  0
 10 40  1  0
M  END


  Mrv1652309092202302D          

 28 30  0  0  1  0            999 V2000
    1.9896   -5.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -5.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963   -5.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691   -4.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   -3.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -2.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210   -1.7634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7471   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -0.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102   -2.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648   -0.9403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4496   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905   -0.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466   -1.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -2.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436   -2.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180   -2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   -2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -3.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -3.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362   -2.2236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3953   -1.8606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3392   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239   -0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -2.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278   -1.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0276397

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC[C@@]1([C@@H]2CC[C@@]3(CO3)[C@@H]1CC\C(C)=C\CC\C(C)=C\C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O3/c1-18(2)7-6-15-25(23(26)27)21-12-10-19(3)8-5-9-20(4)11-13-22(25)24(16-14-21)17-28-24/h7,9-10,21-22H,5-6,8,11-17H2,1-4H3,(H,26,27)/b19-10+,20-9+/t21-,22-,24+,25-/m0/s1

> <INCHI_KEY>
OWVLOVXPEXDJOR-DFICHUKNSA-N

> <FORMULA>
C25H38O3

> <MOLECULAR_WEIGHT>
386.576

> <EXACT_MASS>
386.282095084

> <ALOGPS_LOGP>
5.98

> <ALOGPS_LOGS>
-4.98

> <ALOGPS_SOLUBILITY>
4.04e-03 g/l

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       3.714 -10.866   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.834  -9.602   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.300  -9.732   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.489  -8.208   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.609  -6.944   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.404  -5.252   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.399  -3.292   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.128  -2.427   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.660  -0.571   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.366  -3.833   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.294  -1.755   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.573  -0.896   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.956  -1.574   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.060  -3.110   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.094  -4.391   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.443  -3.788   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.548  -5.324   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.270  -6.183   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.887  -5.506   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.241  -3.868   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.609  -6.365   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.226  -5.687   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.121  -4.151   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.738  -3.473   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.633  -1.937   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.911  -1.078   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.061  -4.856   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.798  -3.578   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11   23                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12   26                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    7   24                                                  
CONECT   24   23   25   27   28                                             
CONECT   25   24   26                                                       
CONECT   26   25   11                                                       
CONECT   27   24   28                                                       
CONECT   28   27   24                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₈O₃

Average Mass

386.5760 Da

Monoisotopic Mass

386.28210 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=CCC[C@@]1([C@@H]2CC[C@@]3(CO3)[C@@H]1CC\C(C)=C\CC\C(C)=C\C2)C(O)=O

InChI Identifier

InChI=1S/C25H38O3/c1-18(2)7-6-15-25(23(26)27)21-12-10-19(3)8-5-9-20(4)11-13-22(25)24(16-14-21)17-28-24/h7,9-10,21-22H,5-6,8,11-17H2,1-4H3,(H,26,27)/b19-10+,20-9+/t21-,22-,24+,25-/m0/s1

InChI Key

OWVLOVXPEXDJOR-DFICHUKNSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Medium-chain fatty acid
Branched fatty acid
Heterocyclic fatty acid
Fatty acyl
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
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

Not Available

Chemspider ID

78442763

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588257

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3e,7e,11r,12s,15s)-4,8-dimethyl-15-(4-methylpent-3-en-1-yl)spiro[bicyclo[9.3.1]pentadecane-12,2'-oxirane]-3,7-diene-15-carboxylic acid (NP0276397)

MOL for NP0276397 ((1r,3e,7e,11r,12s,15s)-4,8-dimethyl-15-(4-methylpent-3-en-1-yl)spiro[bicyclo[9.3.1]pentadecane-12,2'-oxirane]-3,7-diene-15-carboxylic acid)

3D MOL for NP0276397 ((1r,3e,7e,11r,12s,15s)-4,8-dimethyl-15-(4-methylpent-3-en-1-yl)spiro[bicyclo[9.3.1]pentadecane-12,2'-oxirane]-3,7-diene-15-carboxylic acid)

3D SDF for NP0276397 ((1r,3e,7e,11r,12s,15s)-4,8-dimethyl-15-(4-methylpent-3-en-1-yl)spiro[bicyclo[9.3.1]pentadecane-12,2'-oxirane]-3,7-diene-15-carboxylic acid)

3D-SDF for NP0276397 ((1r,3e,7e,11r,12s,15s)-4,8-dimethyl-15-(4-methylpent-3-en-1-yl)spiro[bicyclo[9.3.1]pentadecane-12,2'-oxirane]-3,7-diene-15-carboxylic acid)

PDB for NP0276397 ((1r,3e,7e,11r,12s,15s)-4,8-dimethyl-15-(4-methylpent-3-en-1-yl)spiro[bicyclo[9.3.1]pentadecane-12,2'-oxirane]-3,7-diene-15-carboxylic acid)

3D PDB for NP0276397 ((1r,3e,7e,11r,12s,15s)-4,8-dimethyl-15-(4-methylpent-3-en-1-yl)spiro[bicyclo[9.3.1]pentadecane-12,2'-oxirane]-3,7-diene-15-carboxylic acid)

SMILES for NP0276397 ((1r,3e,7e,11r,12s,15s)-4,8-dimethyl-15-(4-methylpent-3-en-1-yl)spiro[bicyclo[9.3.1]pentadecane-12,2'-oxirane]-3,7-diene-15-carboxylic acid)

INCHI for NP0276397 ((1r,3e,7e,11r,12s,15s)-4,8-dimethyl-15-(4-methylpent-3-en-1-yl)spiro[bicyclo[9.3.1]pentadecane-12,2'-oxirane]-3,7-diene-15-carboxylic acid)

Structure for NP0276397 ((1r,3e,7e,11r,12s,15s)-4,8-dimethyl-15-(4-methylpent-3-en-1-yl)spiro[bicyclo[9.3.1]pentadecane-12,2'-oxirane]-3,7-diene-15-carboxylic acid)

3D Structure for NP0276397 ((1r,3e,7e,11r,12s,15s)-4,8-dimethyl-15-(4-methylpent-3-en-1-yl)spiro[bicyclo[9.3.1]pentadecane-12,2'-oxirane]-3,7-diene-15-carboxylic acid)