NP-MRD: Showing NP-Card for (-)-Hymenoside T (NP0072957)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 18:13:48 UTC

Updated at

2022-04-28 18:13:48 UTC

NP-MRD ID

NP0072957

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Hymenoside T

Description

Hymenoside T belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. (-)-Hymenoside T is found in Hymenophyllum barbatum. Based on a literature review very few articles have been published on Hymenoside T.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220132D          

 27 28  0  0  1  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  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
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
  4 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
  3 25  1  6  0  0  0
  2 26  1  1  0  0  0
  1 27  1  6  0  0  0
M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
   -5.6510    1.3309    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455    0.7362    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856   -0.1065    1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0045   -0.4693    2.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714   -0.1060    3.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953    1.1054   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623    0.5695   -0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -0.7783   -1.0562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1422   -1.4921   -0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702   -1.1371   -0.2727 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4914   -0.0175    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    0.3552    0.7021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105   -0.4151    1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869   -1.6211    1.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911    0.0377    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -0.7724    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6420   -0.2727    1.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    1.0408    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1838    1.5632    0.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374    1.8571    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442    1.3477    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586   -0.7976   -1.5946 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3346   -1.8995   -2.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112   -0.1747   -2.5697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4198    1.1455   -2.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -1.0058   -2.5121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0903   -2.3440   -2.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8127    1.8623    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6533    2.1008   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4025    0.5750   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301   -0.5830    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0946   -1.5782    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9673    0.0404    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410    0.2360    4.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    2.2425   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519    0.9997   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827   -1.2242   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409   -2.0372    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140    0.8210    0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706   -0.4433    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785   -1.7991    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4669   -0.9203    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5861    1.9843    1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0085    2.8902    0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537    2.0409    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -0.0341   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -2.7049   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   -0.2118   -3.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494    1.7362   -2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302   -0.7217   -3.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -2.9510   -2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
 26  8  1  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  6
 10 38  1  1
 11 39  1  0
 11 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  1
 23 47  1  0
 24 48  1  6
 25 49  1  0
 26 50  1  6
 27 51  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
M  END


  Mrv1652304282220132D          

 27 28  0  0  1  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  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
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
  4 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
  3 25  1  6  0  0  0
  2 26  1  1  0  0  0
  1 27  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0072957

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CO[C@@H]1O[C@H](COC(=O)C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O)=C/CO

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O9/c1-10(6-7-19)8-26-18-16(23)15(22)14(21)13(27-18)9-25-17(24)11-2-4-12(20)5-3-11/h2-6,13-16,18-23H,7-9H2,1H3/b10-6+/t13-,14-,15+,16-,18-/m1/s1

> <INCHI_KEY>
NNYUPPPAKLXEOF-HEFLOINYSA-N

> <FORMULA>
C18H24O9

> <MOLECULAR_WEIGHT>
384.381

> <EXACT_MASS>
384.142032353

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.85057771134444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2E)-4-hydroxy-2-methylbut-2-en-1-yl]oxy}oxan-2-yl]methyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-0.017203254333333334

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.212020060410618

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.497694831988525

> <JCHEM_PKA_STRONGEST_BASIC>
-2.526937520797902

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
93.3704

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2E)-4-hydroxy-2-methylbut-2-en-1-yl]oxy}oxan-2-yl]methyl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    6   27                                                  
CONECT    2    1    3   26                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    9                                                            
CONECT   14    4   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
CONECT   25    3                                                            
CONECT   26    2                                                            
CONECT   27    1                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₄O₉

Average Mass

384.3810 Da

Monoisotopic Mass

384.14203 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2E)-4-hydroxy-2-methylbut-2-en-1-yl]oxy}oxan-2-yl]methyl 4-hydroxybenzoate

Traditional Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2E)-4-hydroxy-2-methylbut-2-en-1-yl]oxy}oxan-2-yl]methyl 4-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

C\C(CO[C@@H]1O[C@H](COC(=O)C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O)=C/CO

InChI Identifier

InChI=1S/C18H24O9/c1-10(6-7-19)8-26-18-16(23)15(22)14(21)13(27-18)9-25-17(24)11-2-4-12(20)5-3-11/h2-6,13-16,18-23H,7-9H2,1H3/b10-6+/t13-,14-,15+,16-,18-/m1/s1

InChI Key

NNYUPPPAKLXEOF-HEFLOINYSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Hymenophyllum barbatum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-glycosyl compound
Glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Monocyclic benzene moiety
Oxane
Benzenoid
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Primary alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-0.37	ALOGPS
logP	-0.017	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	93.37 m³·mol⁻¹	ChemAxon
Polarizability	38.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00033046

Chemspider ID

9080359

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10905100

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Hymenoside T (NP0072957)

MOL for NP0072957 ((-)-Hymenoside T)

3D MOL for NP0072957 ((-)-Hymenoside T)

3D SDF for NP0072957 ((-)-Hymenoside T)

3D-SDF for NP0072957 ((-)-Hymenoside T)

PDB for NP0072957 ((-)-Hymenoside T)

3D PDB for NP0072957 ((-)-Hymenoside T)

SMILES for NP0072957 ((-)-Hymenoside T)

INCHI for NP0072957 ((-)-Hymenoside T)

Structure for NP0072957 ((-)-Hymenoside T)

3D Structure for NP0072957 ((-)-Hymenoside T)