NP-MRD: Showing NP-Card for blumeaene e1 (NP0234479)

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Record Information

Version

2.0

Created at

2022-09-06 16:32:42 UTC

Updated at

2022-09-06 16:32:42 UTC

NP-MRD ID

NP0234479

Secondary Accession Numbers

None

Natural Product Identification

Common Name

blumeaene e1

Description

Blumeaene E1 belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively. blumeaene e1 is found in Blumea balsamifera. Based on a literature review very few articles have been published on Blumeaene E1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062218322D          

 26 28  0  0  1  0            999 V2000
    0.7017    0.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -0.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -0.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027    0.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -0.2328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7050    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036    1.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -1.7194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7050   -2.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208   -2.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351   -2.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222   -1.4735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6308   -1.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -1.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427   -0.6487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2729    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -1.9030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7442   -2.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -2.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -1.3886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3503   -2.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 13  1  1  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 11 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  1  0  0  0
 20 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
M  END

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
   -4.6726   -1.7815   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180   -2.0523   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362   -1.1790   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196    0.1992    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840    0.6136   -0.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    1.1608    0.7334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3028    2.4180    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861    3.1560   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148    3.3558    1.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054    1.3388   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079    0.1507   -0.1173 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8611    0.4915   -0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    0.3590    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827   -0.0996    1.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808    0.7150    0.3401 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5308    1.2411   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333    1.5123    1.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    0.1436    1.0457 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2886   -0.7003    2.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424   -0.9876   -0.9910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1512   -0.5945   -2.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -1.8313   -1.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -1.8434   -0.4808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5901   -2.5262    0.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549   -2.8936   -1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -3.3913   -0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9037   -1.2327    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1864   -2.7577   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0880   -1.2872   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790    0.7394    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    2.1515    1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    4.2458    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    3.0509   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870    2.9291   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425    4.1720    2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    3.8357    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860    2.8120    2.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915    1.6044   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990    2.2012    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -0.2197    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490    2.2120   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6387    1.3946   -1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136    0.5247   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873    0.1267    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4670   -0.3566    2.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708   -0.6473    2.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561   -1.7588    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692    0.1777   -2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655   -0.1784   -2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319   -1.4897   -3.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359   -1.9122   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396   -3.2545    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133   -3.6938   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -2.4698   -2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914   -3.9933    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -3.9009   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  9  1  0
  7  6  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 15 13  1  1
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 11 20  1  0
 20 21  1  0
 20 22  1  6
 20 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
 18 15  1  0
  3 23  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  7 31  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
  6 30  1  1
 10 38  1  0
 10 39  1  0
 11 40  1  1
 16 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  6
 19 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END


  Mrv1652309062218322D          

 26 28  0  0  1  0            999 V2000
    0.7017    0.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -0.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -0.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027    0.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -0.2328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7050    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036    1.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -1.7194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7050   -2.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208   -2.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351   -2.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222   -1.4735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6308   -1.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -1.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427   -0.6487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2729    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -1.9030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7442   -2.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -2.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -1.3886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3503   -2.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 13  1  1  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 11 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  1  0  0  0
 20 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234479

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1C[C@H](OC(=O)[C@@]2(C)O[C@H]2C)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O6/c1-10(2)13-9-14(25-17(22)18(5)12(4)26-18)19(6,23)20(24)8-7-11(3)15(20)16(13)21/h10,12-14,23-24H,7-9H2,1-6H3/t12-,13-,14-,18-,19+,20-/m0/s1

> <INCHI_KEY>
IKMKRVIHSCZYGK-SOPFVOOMSA-N

> <FORMULA>
C20H30O6

> <MOLECULAR_WEIGHT>
366.454

> <EXACT_MASS>
366.204238686

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.88117275486562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-(propan-2-yl)-2,3,3a,4,5,6,7,8-octahydroazulen-5-yl (2S,3S)-2,3-dimethyloxirane-2-carboxylate

> <JCHEM_LOGP>
2.2401798910000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.908627444540151

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.554504445445868

> <JCHEM_PKA_STRONGEST_BASIC>
-3.736493131203578

> <JCHEM_POLAR_SURFACE_AREA>
96.36000000000001

> <JCHEM_REFRACTIVITY>
95.05489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,4R,5S,7S)-3a,4-dihydroxy-7-isopropyl-1,4-dimethyl-8-oxo-3,5,6,7-tetrahydro-2H-azulen-5-yl (2S,3S)-2,3-dimethyloxirane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       1.310   0.888   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.786  -0.576   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.250  -1.052   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.454  -0.092   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.112   1.409   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.956  -0.435   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.916   0.769   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.439   0.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.353   2.203   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.624  -1.822   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.956  -3.210   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.916  -4.414   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.439  -4.184   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.399  -5.388   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.001  -2.751   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.511  -3.056   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.687  -1.948   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.040  -1.211   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.843   0.103   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.454  -3.552   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.123  -4.940   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.250  -4.512   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.250  -2.592   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.521  -3.948   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.786  -3.068   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.881  -1.822   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   15   19                                                  
CONECT   19   18                                                            
CONECT   20   11   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20    3   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25    2                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₆

Average Mass

366.4540 Da

Monoisotopic Mass

366.20424 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1C[C@H](OC(=O)[C@@]2(C)O[C@H]2C)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O

InChI Identifier

InChI=1S/C20H30O6/c1-10(2)13-9-14(25-17(22)18(5)12(4)26-18)19(6,23)20(24)8-7-11(3)15(20)16(13)21/h10,12-14,23-24H,7-9H2,1-6H3/t12-,13-,14-,18-,19+,20-/m0/s1

InChI Key

IKMKRVIHSCZYGK-SOPFVOOMSA-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
Blumea balsamifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Guaianes

Alternative Parents

Substituents

Guaiane sesquiterpenoid
Oxirane carboxylic acid
Oxirane carboxylic acid or derivatives
Cyclic alcohol
Tertiary alcohol
1,2-diol
Carboxylic acid ester
Ketone
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

sesquiterpenoid (CHEBI:67790 )

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

35518103

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52936861

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for blumeaene e1 (NP0234479)

MOL for NP0234479 (blumeaene e1)

3D MOL for NP0234479 (blumeaene e1)

3D SDF for NP0234479 (blumeaene e1)

3D-SDF for NP0234479 (blumeaene e1)

PDB for NP0234479 (blumeaene e1)

3D PDB for NP0234479 (blumeaene e1)

SMILES for NP0234479 (blumeaene e1)

INCHI for NP0234479 (blumeaene e1)

Structure for NP0234479 (blumeaene e1)

3D Structure for NP0234479 (blumeaene e1)