NP-MRD: Showing NP-Card for Albatrelin A (NP0011404)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 21:06:35 UTC

Updated at

2021-07-15 17:08:50 UTC

NP-MRD ID

NP0011404

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Albatrelin A

Provided By

NPAtlas

Description

Albatrelin A belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Albatrelin A is found in Albatrellus ovinus. Based on a literature review very few articles have been published on Albatrelin A.

Structure

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

Albatrelin A
  Mrv1652301052122062D          

 28 28  0  0  0  0            999 V2000
    1.6500    0.0000    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   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    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    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    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    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 O   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
    0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8579    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  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  3  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  6 23  1  0  0  0  0
  4 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7  2  1  0  0  0  0
M  END

NP0011404
     RDKit          3D

 62 62  0  0  0  0  0  0  0  0999 V2000
   -6.9294    3.4624   -1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1831    2.4226   -0.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5280    1.1216   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5308    0.9253   -1.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8654   -0.0551   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3380   -1.3039   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4444   -1.4489   -1.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7224   -2.4079    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423   -2.3070    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241   -3.4592    1.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1257   -1.0570    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301   -1.0162    2.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480   -1.2975    1.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -1.6208    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286   -1.7626   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -1.8558    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -0.9041   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191   -1.1603   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100   -0.2169   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240    1.0948    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -0.4667   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.5093   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024    0.2903   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9246    1.1710   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5591    2.5339   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3763    0.8656   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594    0.0507    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    1.4046    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3216    3.8460   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0956    4.3094   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9201    3.1139   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7761   -2.3688   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786   -3.3994   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381   -3.4281    2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2932   -1.7074    3.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290   -0.0263    2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879   -1.2209    2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -1.6681   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042   -2.7461   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306   -0.9346   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997   -1.7652    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -2.8895    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901   -0.8809   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    0.1253    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925   -2.1255   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    1.6232   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789    1.7570    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555    0.9932    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207   -1.4880   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778   -0.3743    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2858    1.5343   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330    0.3579   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3292   -0.6966   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    2.5047    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145    2.9790   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4119    3.2336   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.2175   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9993    1.4681   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6972    1.1282   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    1.4719    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0363    2.0372    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156    1.9422    0.0516 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 11 27  2  0
 27 28  1  0
 27  5  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
M  END

Albatrelin A
  Mrv1652301052122062D          

 28 28  0  0  0  0            999 V2000
    1.6500    0.0000    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   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    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    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    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    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 O   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
    0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8579    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  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  3  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  6 23  1  0  0  0  0
  4 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011404

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(C)C(C\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-20-19(5)23(24(27)28-6)22(26)15-21(20)25/h9,11,13,15,25-26H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+

> <INCHI_KEY>
XISGBSYLXCXJCJ-OUBUNXTGSA-N

> <FORMULA>
C24H34O4

> <MOLECULAR_WEIGHT>
386.532

> <EXACT_MASS>
386.245709575

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.095076713885966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4,6-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoate

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
7.581009075333334

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.528228469109939

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.531618059650082

> <JCHEM_PKA_STRONGEST_BASIC>
-4.004235599022587

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
118.93429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4,6-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

NP0011404
     RDKit          3D

 62 62  0  0  0  0  0  0  0  0999 V2000
   -6.9294    3.4624   -1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1831    2.4226   -0.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5280    1.1216   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5308    0.9253   -1.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8654   -0.0551   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3380   -1.3039   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4444   -1.4489   -1.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7224   -2.4079    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423   -2.3070    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241   -3.4592    1.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1257   -1.0570    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301   -1.0162    2.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480   -1.2975    1.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -1.6208    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286   -1.7626   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -1.8558    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -0.9041   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191   -1.1603   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100   -0.2169   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240    1.0948    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -0.4667   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.5093   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024    0.2903   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9246    1.1710   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5591    2.5339   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3763    0.8656   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594    0.0507    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    1.4046    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3216    3.8460   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0956    4.3094   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9201    3.1139   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7761   -2.3688   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786   -3.3994   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381   -3.4281    2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2932   -1.7074    3.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290   -0.0263    2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879   -1.2209    2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -1.6681   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042   -2.7461   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306   -0.9346   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997   -1.7652    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -2.8895    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901   -0.8809   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    0.1253    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925   -2.1255   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    1.6232   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789    1.7570    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555    0.9932    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207   -1.4880   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778   -0.3743    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2858    1.5343   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330    0.3579   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3292   -0.6966   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    2.5047    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145    2.9790   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4119    3.2336   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.2175   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9993    1.4681   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6972    1.1282   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    1.4719    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0363    2.0372    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156    1.9422    0.0516 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 11 27  2  0
 27 28  1  0
 27  5  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
M  END

HEADER    PROTEIN                                 05-JAN-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Albatrelin A                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JAN-21         0                                  
HETATM    1  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770   1.334   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       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.770   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.080   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.770   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.540   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.770   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.540  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.080  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.770  12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.540  13.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.770  14.670   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.540  16.004   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.770  17.338   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.080  16.004   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.540   2.667   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.540  -2.667   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.080  -2.667   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.770  -4.001   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.540  -5.335   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5   24                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8    2                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    6                                                            
CONECT   24    4                                                            
CONECT   25    3   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    NP0011404
HETATM    1  C1  UNL     1      -6.929   3.462  -1.026  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.183   2.423  -0.428  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.528   1.122  -0.659  1.00  0.00           C  
HETATM    4  O2  UNL     1      -7.531   0.925  -1.421  1.00  0.00           O  
HETATM    5  C3  UNL     1      -5.865  -0.055  -0.121  1.00  0.00           C  
HETATM    6  C4  UNL     1      -6.338  -1.304  -0.448  1.00  0.00           C  
HETATM    7  O3  UNL     1      -7.444  -1.449  -1.303  1.00  0.00           O  
HETATM    8  C5  UNL     1      -5.722  -2.408   0.065  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.642  -2.307   0.901  1.00  0.00           C  
HETATM   10  O4  UNL     1      -4.024  -3.459   1.418  1.00  0.00           O  
HETATM   11  C7  UNL     1      -4.126  -1.057   1.263  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.030  -1.016   2.177  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.648  -1.298   1.796  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.095  -1.621   0.662  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.929  -1.763  -0.561  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.385  -1.856   0.590  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.057  -0.904  -0.363  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.519  -1.160  -0.415  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.410  -0.217  -0.070  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.924   1.095   0.369  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.875  -0.467  -0.124  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.544   0.509  -1.071  1.00  0.00           C  
HETATM   23  C19 UNL     1       7.002   0.290  -1.154  1.00  0.00           C  
HETATM   24  C20 UNL     1       7.925   1.171  -0.839  1.00  0.00           C  
HETATM   25  C21 UNL     1       7.559   2.534  -0.346  1.00  0.00           C  
HETATM   26  C22 UNL     1       9.376   0.866  -0.953  1.00  0.00           C  
HETATM   27  C23 UNL     1      -4.759   0.051   0.734  1.00  0.00           C  
HETATM   28  C24 UNL     1      -4.286   1.405   1.018  1.00  0.00           C  
HETATM   29  H1  UNL     1      -6.322   3.846  -1.882  1.00  0.00           H  
HETATM   30  H2  UNL     1      -7.096   4.309  -0.323  1.00  0.00           H  
HETATM   31  H3  UNL     1      -7.920   3.114  -1.338  1.00  0.00           H  
HETATM   32  H4  UNL     1      -7.776  -2.369  -1.532  1.00  0.00           H  
HETATM   33  H5  UNL     1      -6.079  -3.399  -0.181  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.238  -3.428   2.026  1.00  0.00           H  
HETATM   35  H7  UNL     1      -3.293  -1.707   3.100  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.029  -0.026   2.727  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.888  -1.221   2.657  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.277  -1.668  -1.479  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.404  -2.746  -0.679  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.631  -0.935  -0.653  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.800  -1.765   1.599  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.547  -2.889   0.208  1.00  0.00           H  
HETATM   43  H15 UNL     1       0.590  -0.881  -1.354  1.00  0.00           H  
HETATM   44  H16 UNL     1       0.927   0.125   0.060  1.00  0.00           H  
HETATM   45  H17 UNL     1       2.892  -2.125  -0.737  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.318   1.623  -0.394  1.00  0.00           H  
HETATM   47  H19 UNL     1       3.779   1.757   0.607  1.00  0.00           H  
HETATM   48  H20 UNL     1       2.356   0.993   1.338  1.00  0.00           H  
HETATM   49  H21 UNL     1       5.021  -1.488  -0.502  1.00  0.00           H  
HETATM   50  H22 UNL     1       5.278  -0.374   0.902  1.00  0.00           H  
HETATM   51  H23 UNL     1       5.286   1.534  -0.749  1.00  0.00           H  
HETATM   52  H24 UNL     1       5.133   0.358  -2.090  1.00  0.00           H  
HETATM   53  H25 UNL     1       7.329  -0.697  -1.511  1.00  0.00           H  
HETATM   54  H26 UNL     1       7.252   2.505   0.721  1.00  0.00           H  
HETATM   55  H27 UNL     1       6.715   2.979  -0.902  1.00  0.00           H  
HETATM   56  H28 UNL     1       8.412   3.234  -0.409  1.00  0.00           H  
HETATM   57  H29 UNL     1       9.532  -0.218  -0.842  1.00  0.00           H  
HETATM   58  H30 UNL     1       9.999   1.468  -0.263  1.00  0.00           H  
HETATM   59  H31 UNL     1       9.697   1.128  -1.983  1.00  0.00           H  
HETATM   60  H32 UNL     1      -3.355   1.472   1.605  1.00  0.00           H  
HETATM   61  H33 UNL     1      -5.036   2.037   1.566  1.00  0.00           H  
HETATM   62  H34 UNL     1      -4.016   1.942   0.052  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   27
CONECT    6    7    8
CONECT    7   32
CONECT    8    9    9   33
CONECT    9   10   11
CONECT   10   34
CONECT   11   12   27   27
CONECT   12   13   35   36
CONECT   13   14   14   37
CONECT   14   15   16
CONECT   15   38   39   40
CONECT   16   17   41   42
CONECT   17   18   43   44
CONECT   18   19   19   45
CONECT   19   20   21
CONECT   20   46   47   48
CONECT   21   22   49   50
CONECT   22   23   51   52
CONECT   23   24   24   53
CONECT   24   25   26
CONECT   25   54   55   56
CONECT   26   57   58   59
CONECT   27   28
CONECT   28   60   61   62
END

NP0011404
     RDKit          3D

62 62  0  0  0  0  0  0  0  0999 V2000
   -6.9294    3.4624   -1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1831    2.4226   -0.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5280    1.1216   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5308    0.9253   -1.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8654   -0.0551   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3380   -1.3039   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4444   -1.4489   -1.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7224   -2.4079    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423   -2.3070    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241   -3.4592    1.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1257   -1.0570    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301   -1.0162    2.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480   -1.2975    1.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -1.6208    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286   -1.7626   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -1.8558    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -0.9041   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191   -1.1603   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100   -0.2169   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240    1.0948    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -0.4667   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.5093   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024    0.2903   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9246    1.1710   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5591    2.5339   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3763    0.8656   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594    0.0507    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    1.4046    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3216    3.8460   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0956    4.3094   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9201    3.1139   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7761   -2.3688   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786   -3.3994   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381   -3.4281    2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2932   -1.7074    3.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290   -0.0263    2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879   -1.2209    2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -1.6681   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042   -2.7461   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306   -0.9346   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997   -1.7652    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -2.8895    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901   -0.8809   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    0.1253    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925   -2.1255   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    1.6232   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789    1.7570    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555    0.9932    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207   -1.4880   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778   -0.3743    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2858    1.5343   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330    0.3579   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3292   -0.6966   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    2.5047    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145    2.9790   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4119    3.2336   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.2175   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9993    1.4681   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6972    1.1282   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    1.4719    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0363    2.0372    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156    1.9422    0.0516 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 11 27  2  0
 27 28  1  0
 27  5  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
M  END

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

Synonyms

Value	Source
Methyl 4,6-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoic acid	Generator

Chemical Formula

C₂₄H₃₄O₄

Average Mass

386.5320 Da

Monoisotopic Mass

386.24571 Da

IUPAC Name

methyl 4,6-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoate

Traditional Name

methyl 4,6-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C)C(C\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(O)C=C1O

InChI Identifier

InChI=1S/C24H34O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-20-19(5)23(24(27)28-6)22(26)15-21(20)25/h9,11,13,15,25-26H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+

InChI Key

XISGBSYLXCXJCJ-OUBUNXTGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 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, 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
1D NMR	¹H NMR Spectrum (1D, 600 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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Farsesane sesquiterpenoid
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Salicylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
M-cresol
Benzoyl
Resorcinol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	6.64	ALOGPS
logP	7.58	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	8.53	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	118.93 m³·mol⁻¹	ChemAxon
Polarizability	45.1 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA006803

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28536084

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71524348

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Albatrelin A (NP0011404)

MOL for NP0011404 (Albatrelin A)

3D MOL for NP0011404 (Albatrelin A)

3D SDF for NP0011404 (Albatrelin A)

3D-SDF for NP0011404 (Albatrelin A)

PDB for NP0011404 (Albatrelin A)

3D PDB for NP0011404 (Albatrelin A)

SMILES for NP0011404 (Albatrelin A)

INCHI for NP0011404 (Albatrelin A)

Structure for NP0011404 (Albatrelin A)

3D Structure for NP0011404 (Albatrelin A)