NP-MRD: Showing NP-Card for Albatrelin B (NP0011405)

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Record Information

Version

2.0

Created at

2021-01-05 21:06:37 UTC

Updated at

2021-07-15 17:08:50 UTC

NP-MRD ID

NP0011405

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Albatrelin B

Provided By

NPAtlas

Description

Albatrelin B belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Albatrelin B is found in Albatrellus ovinus. Based on a literature review very few articles have been published on Albatrelin B.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

Albatrelin B
  Mrv1652301052122062D          

 26 27  0  0  0  0            999 V2000
   -0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877    0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    1.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493    2.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245    2.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    2.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678    3.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    3.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    4.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615    5.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048    5.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935    4.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  1  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  3  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11  2  1  0  0  0  0
 10  5  1  0  0  0  0
M  END

NP0011405
     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
   -6.9201   -1.9005    2.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5647   -1.6162    1.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0936   -0.7886    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9556   -0.1588   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4836    0.6649   -1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4098    1.3414   -2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208    0.8496   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845    1.6674   -2.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    0.2163   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274   -0.6086    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -1.2403    1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -1.0669    1.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210   -0.1839    0.5303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2063    0.9234    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -1.0263   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -0.3871   -1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    0.7988   -1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    0.7592   -1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898   -0.4842   -1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    1.9901   -0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980    1.8179    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547    0.8311   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9537   -0.2319    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407   -0.4757    1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0292   -1.1964    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    0.3831   -0.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4045   -1.0843    2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4808   -2.0629    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374   -2.8266    2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0161   -0.3186    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5376    2.4047   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4066    0.8554   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9972    1.1295   -3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093    2.1211   -2.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -1.9054    2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -1.5659    2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921    1.9208    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707    0.8974    2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    0.7160    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -1.9906   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413   -1.3386    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -1.1568   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -0.1135   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187    1.7275   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5930   -0.3960   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926   -0.6995   -2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072   -1.3748   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    2.8156   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772    2.3945   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2102    2.8110    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    1.6176    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594    0.9901   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1462    0.4050    2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1075   -0.7182    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5061   -1.3632    2.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8124   -0.6457   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5060   -1.5104    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6470   -2.0727   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 13 26  1  0
 10  3  1  0
 26  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
 11 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
M  END

Albatrelin B
  Mrv1652301052122062D          

 26 27  0  0  0  0            999 V2000
   -0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877    0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    1.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493    2.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245    2.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    2.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678    3.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    3.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    4.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615    5.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048    5.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935    4.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  1  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  3  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11  2  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011405

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C=C[C@@](C)(CC\C=C(/C)CCC=C(C)C)OC2=C(O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O3/c1-16(2)9-7-10-17(3)11-8-13-23(5)14-12-19-20(25-6)15-18(4)21(24)22(19)26-23/h9,11-12,14-15,24H,7-8,10,13H2,1-6H3/b17-11+/t23-/m1/s1

> <INCHI_KEY>
MYIDCWYCVAPNOL-XMQQHFNTSA-N

> <FORMULA>
C23H32O3

> <MOLECULAR_WEIGHT>
356.506

> <EXACT_MASS>
356.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.95944442252191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-5-methoxy-2,7-dimethyl-2H-chromen-8-ol

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
6.323436299999999

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.702077994580538

> <JCHEM_PKA_STRONGEST_BASIC>
-4.601172208847142

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
111.4649

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-5-methoxy-2,7-dimethylchromen-8-ol

> <JCHEM_VEBER_RULE>
1

$$$$

NP0011405
     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
   -6.9201   -1.9005    2.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5647   -1.6162    1.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0936   -0.7886    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9556   -0.1588   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4836    0.6649   -1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4098    1.3414   -2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208    0.8496   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845    1.6674   -2.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    0.2163   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274   -0.6086    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -1.2403    1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -1.0669    1.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210   -0.1839    0.5303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2063    0.9234    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -1.0263   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -0.3871   -1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    0.7988   -1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    0.7592   -1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898   -0.4842   -1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    1.9901   -0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980    1.8179    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547    0.8311   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9537   -0.2319    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407   -0.4757    1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0292   -1.1964    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    0.3831   -0.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4045   -1.0843    2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4808   -2.0629    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374   -2.8266    2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0161   -0.3186    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5376    2.4047   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4066    0.8554   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9972    1.1295   -3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093    2.1211   -2.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -1.9054    2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -1.5659    2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921    1.9208    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707    0.8974    2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    0.7160    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -1.9906   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413   -1.3386    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -1.1568   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -0.1135   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187    1.7275   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5930   -0.3960   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926   -0.6995   -2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072   -1.3748   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    2.8156   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772    2.3945   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2102    2.8110    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    1.6176    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594    0.9901   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1462    0.4050    2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1075   -0.7182    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5061   -1.3632    2.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8124   -0.6457   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5060   -1.5104    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6470   -2.0727   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 13 26  1  0
 10  3  1  0
 26  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
 11 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
M  END

HEADER    PROTEIN                                 05-JAN-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Albatrelin B                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JAN-21         0                                  
HETATM    1  C   UNK     0      -1.540  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.540  -2.667   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.217   1.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.503   2.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.945   3.377   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.212   4.894   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.659   5.420   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.839   4.430   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.927   6.937   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.374   7.464   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.641   8.980   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.088   9.507   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.356  11.024   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.268   8.517   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.080  -2.667   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   25                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13   14                                             
CONECT    9    8   10                                                       
CONECT   10    9   11    5                                                  
CONECT   11   10   12    2                                                  
CONECT   12   11                                                            
CONECT   13    8                                                            
CONECT   14    8   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    4   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    NP0011405
HETATM    1  C1  UNL     1      -6.920  -1.901   2.065  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.565  -1.616   1.850  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.094  -0.789   0.847  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.956  -0.159  -0.049  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.484   0.665  -1.047  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.410   1.341  -2.010  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.121   0.850  -1.134  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.585   1.667  -2.118  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.256   0.216  -0.233  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.727  -0.609   0.766  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.785  -1.240   1.673  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.492  -1.067   1.593  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.921  -0.184   0.530  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.206   0.923   1.339  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.062  -1.026  -0.229  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.756  -0.387  -1.378  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.571   0.799  -1.062  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.898   0.759  -1.267  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.490  -0.484  -1.806  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.663   1.990  -0.937  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.698   1.818   0.118  1.00  0.00           C  
HETATM   22  C20 UNL     1       5.755   0.831  -0.198  1.00  0.00           C  
HETATM   23  C21 UNL     1       5.954  -0.232   0.590  1.00  0.00           C  
HETATM   24  C22 UNL     1       5.141  -0.476   1.803  1.00  0.00           C  
HETATM   25  C23 UNL     1       7.029  -1.196   0.230  1.00  0.00           C  
HETATM   26  O3  UNL     1      -1.891   0.383  -0.297  1.00  0.00           O  
HETATM   27  H1  UNL     1      -7.404  -1.084   2.633  1.00  0.00           H  
HETATM   28  H2  UNL     1      -7.481  -2.063   1.107  1.00  0.00           H  
HETATM   29  H3  UNL     1      -7.037  -2.827   2.653  1.00  0.00           H  
HETATM   30  H4  UNL     1      -7.016  -0.319   0.039  1.00  0.00           H  
HETATM   31  H5  UNL     1      -6.538   2.405  -1.806  1.00  0.00           H  
HETATM   32  H6  UNL     1      -7.407   0.855  -1.982  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.997   1.129  -3.020  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.209   2.121  -2.764  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.167  -1.905   2.479  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.803  -1.566   2.304  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.492   1.921   0.991  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.571   0.897   2.415  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.866   0.716   1.421  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.415  -1.991  -0.545  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.841  -1.339   0.524  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.395  -1.157  -1.882  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.016  -0.113  -2.202  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.119   1.728  -0.678  1.00  0.00           H  
HETATM   45  H19 UNL     1       4.593  -0.396  -1.947  1.00  0.00           H  
HETATM   46  H20 UNL     1       3.093  -0.699  -2.848  1.00  0.00           H  
HETATM   47  H21 UNL     1       3.307  -1.375  -1.205  1.00  0.00           H  
HETATM   48  H22 UNL     1       2.988   2.816  -0.609  1.00  0.00           H  
HETATM   49  H23 UNL     1       4.177   2.395  -1.843  1.00  0.00           H  
HETATM   50  H24 UNL     1       5.210   2.811   0.259  1.00  0.00           H  
HETATM   51  H25 UNL     1       4.240   1.618   1.126  1.00  0.00           H  
HETATM   52  H26 UNL     1       6.359   0.990  -1.078  1.00  0.00           H  
HETATM   53  H27 UNL     1       5.146   0.405   2.493  1.00  0.00           H  
HETATM   54  H28 UNL     1       4.107  -0.718   1.466  1.00  0.00           H  
HETATM   55  H29 UNL     1       5.506  -1.363   2.343  1.00  0.00           H  
HETATM   56  H30 UNL     1       7.812  -0.646  -0.351  1.00  0.00           H  
HETATM   57  H31 UNL     1       7.506  -1.510   1.195  1.00  0.00           H  
HETATM   58  H32 UNL     1       6.647  -2.073  -0.326  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5   30
CONECT    5    6    7    7
CONECT    6   31   32   33
CONECT    7    8    9
CONECT    8   34
CONECT    9   10   10   26
CONECT   10   11
CONECT   11   12   12   35
CONECT   12   13   36
CONECT   13   14   15   26
CONECT   14   37   38   39
CONECT   15   16   40   41
CONECT   16   17   42   43
CONECT   17   18   18   44
CONECT   18   19   20
CONECT   19   45   46   47
CONECT   20   21   48   49
CONECT   21   22   50   51
CONECT   22   23   23   52
CONECT   23   24   25
CONECT   24   53   54   55
CONECT   25   56   57   58
END

NP0011405
     RDKit          3D

58 59  0  0  0  0  0  0  0  0999 V2000
   -6.9201   -1.9005    2.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5647   -1.6162    1.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0936   -0.7886    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9556   -0.1588   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4836    0.6649   -1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4098    1.3414   -2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208    0.8496   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845    1.6674   -2.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    0.2163   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274   -0.6086    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -1.2403    1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -1.0669    1.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210   -0.1839    0.5303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2063    0.9234    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -1.0263   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -0.3871   -1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    0.7988   -1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    0.7592   -1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898   -0.4842   -1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    1.9901   -0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980    1.8179    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547    0.8311   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9537   -0.2319    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407   -0.4757    1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0292   -1.1964    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    0.3831   -0.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4045   -1.0843    2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4808   -2.0629    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374   -2.8266    2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0161   -0.3186    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5376    2.4047   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4066    0.8554   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9972    1.1295   -3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093    2.1211   -2.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -1.9054    2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -1.5659    2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921    1.9208    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707    0.8974    2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    0.7160    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -1.9906   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413   -1.3386    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -1.1568   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -0.1135   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187    1.7275   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5930   -0.3960   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926   -0.6995   -2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072   -1.3748   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    2.8156   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772    2.3945   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2102    2.8110    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    1.6176    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594    0.9901   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1462    0.4050    2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1075   -0.7182    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5061   -1.3632    2.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8124   -0.6457   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5060   -1.5104    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6470   -2.0727   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 13 26  1  0
 10  3  1  0
 26  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
 11 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₃H₃₂O₃

Average Mass

356.5060 Da

Monoisotopic Mass

356.23514 Da

IUPAC Name

(2R)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-5-methoxy-2,7-dimethyl-2H-chromen-8-ol

Traditional Name

(2R)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-5-methoxy-2,7-dimethylchromen-8-ol

CAS Registry Number

Not Available

SMILES

COC1=C2C=C[C@@](C)(CC\C=C(/C)CCC=C(C)C)OC2=C(O)C(C)=C1

InChI Identifier

InChI=1S/C23H32O3/c1-16(2)9-7-10-17(3)11-8-13-23(5)14-12-19-20(25-6)15-18(4)21(24)22(19)26-23/h9,11-12,14-15,24H,7-8,10,13H2,1-6H3/b17-11+/t23-/m1/s1

InChI Key

MYIDCWYCVAPNOL-XMQQHFNTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Albatrellus ovinus	NPAtlas	23305465

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Benzopyran
Bicyclic monoterpenoid
1-benzopyran
Anisole
Phenol ether
Phenol
Alkyl aryl ether
Benzenoid
Ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	6.18	ALOGPS
logP	6.32	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	10.7	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	111.46 m³·mol⁻¹	ChemAxon
Polarizability	42.96 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA010070

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29416606

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71524349

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Albatrelin B (NP0011405)

MOL for NP0011405 (Albatrelin B)

3D MOL for NP0011405 (Albatrelin B)

3D SDF for NP0011405 (Albatrelin B)

3D-SDF for NP0011405 (Albatrelin B)

PDB for NP0011405 (Albatrelin B)

3D PDB for NP0011405 (Albatrelin B)

SMILES for NP0011405 (Albatrelin B)

INCHI for NP0011405 (Albatrelin B)

Structure for NP0011405 (Albatrelin B)

3D Structure for NP0011405 (Albatrelin B)