NP-MRD: Showing NP-Card for Acremoside B (NP0332601)

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Record Information

Version

2.0

Created at

2024-03-06 20:01:55 UTC

Updated at

2024-09-03 04:19:44 UTC

NP-MRD ID

NP0332601

Natural Product DOI

https://doi.org/10.57994/1861

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acremoside B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03062420012D          

 40 40  0  0  1  0            999 V2000
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1612    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 15 23  2  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END


  Mrv2104 03062420012D          

 40 40  0  0  1  0            999 V2000
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1612    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 15 23  2  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332601

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC[C@@H](O)[C@@H](OC\C=C(/C)[C@@H](C[C@@H](O)[C@@](C)(O)CCC=C(C)C)OC(=O)CC1=CC=CC=C1)[C@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O10/c1-20(2)10-9-14-30(4,37)26(34)17-25(40-27(35)16-22-11-7-6-8-12-22)21(3)13-15-39-29(24(33)19-38-5)28(36)23(32)18-31/h6-8,10-13,23-26,28-29,31-34,36-37H,9,14-19H2,1-5H3/b21-13+/t23-,24-,25-,26-,28-,29-,30+/m1/s1

> <INCHI_KEY>
WTBJGGSHFWZVLQ-KQTDUQBRSA-N

> <FORMULA>
C30H48O10

> <MOLECULAR_WEIGHT>
568.704

> <EXACT_MASS>
568.324747746

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
62.723941703770706

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4R,6R,7S)-6,7-dihydroxy-3,7,11-trimethyl-1-{[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-methoxyhexan-3-yl]oxy}dodeca-2,10-dien-4-yl 2-phenylacetate

> <JCHEM_LOGP>
1.1462838746666641

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.310654464941763

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.700973886331072

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742178456280985

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
152.24530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4R,6R,7S)-6,7-dihydroxy-3,7,11-trimethyl-1-{[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-methoxyhexan-3-yl]oxy}dodeca-2,10-dien-4-yl 2-phenylacetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-JAN-23         0                                  
HETATM    1  C   UNK     0     -58.420  21.711   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -57.087  22.481   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -55.753  21.711   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -54.419  22.481   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -53.086  21.711   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -51.752  22.481   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -50.418  21.711   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -49.085  22.481   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -47.751  21.711   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -46.417  22.481   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -45.083  21.711   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -43.750  22.481   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -42.416  21.711   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -41.082  22.481   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -39.749  21.711   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -39.749  20.171   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -38.415  19.401   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -38.415  17.861   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -37.081  17.091   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -35.748  17.861   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -34.414  17.091   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -34.414  15.551   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -33.080  14.781   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -33.080  13.241   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -31.747  12.471   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -30.413  13.241   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -29.079  12.471   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -27.746  13.241   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -26.412  12.471   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -25.078  13.241   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -23.745  12.471   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -22.411  13.241   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -21.077  12.471   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -19.744  11.701   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -18.410  10.931   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -17.076  11.701   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -17.076  13.241   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -15.743  14.011   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -14.409  13.241   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.409  11.701   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.075  10.931   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.075   9.391   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.742   8.621   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.742   7.081   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.408   6.311   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.408   4.771   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.074   4.001   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.740   4.771   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.407   4.001   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.073   4.771   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.739   4.001   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.406   4.771   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.072   4.001   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.262   4.771   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.595   4.001   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.929   4.771   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₁₀

Average Mass

568.7040 Da

Monoisotopic Mass

568.32475 Da

IUPAC Name

(2E,4R,6R,7S)-6,7-dihydroxy-3,7,11-trimethyl-1-{[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-methoxyhexan-3-yl]oxy}dodeca-2,10-dien-4-yl 2-phenylacetate

Traditional Name

(2E,4R,6R,7S)-6,7-dihydroxy-3,7,11-trimethyl-1-{[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-methoxyhexan-3-yl]oxy}dodeca-2,10-dien-4-yl 2-phenylacetate

CAS Registry Number

Not Available

SMILES

COC[C@@H](O)[C@@H](OC\C=C(/C)[C@@H](C[C@@H](O)[C@@](C)(O)CCC=C(C)C)OC(=O)CC1=CC=CC=C1)[C@H](O)[C@H](O)CO

InChI Identifier

InChI=1S/C30H48O10/c1-20(2)10-9-14-30(4,37)26(34)17-25(40-27(35)16-22-11-7-6-8-12-22)21(3)13-15-39-29(24(33)19-38-5)28(36)23(32)18-31/h6-8,10-13,23-26,28-29,31-34,36-37H,9,14-19H2,1-5H3/b21-13+/t23-,24-,25-,26-,28-,29-,30+/m1/s1

InChI Key

WTBJGGSHFWZVLQ-KQTDUQBRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	ganml@imb.pumc.edu.cn	Institute of Medicinal Biotechnology, Chinese Academy of Medical Sciences and Peking Union Medical College	Maoluo Gan	2024-05-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	ganml@imb.pumc.edu.cn	Institute of Medicinal Biotechnology, Chinese Academy of Medical Sciences and Peking Union Medical College	Maoluo Gan	2024-05-02	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
sp. IMB18-086		Not Available

Chemical Taxonomy

Classification

Not classified

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	1.15	ChemAxon
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	152.25 m³·mol⁻¹	ChemAxon
Polarizability	62.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Acremoside B (NP0332601)

MOL for NP0332601 (Acremoside B)

3D MOL for NP0332601 (Acremoside B)

3D SDF for NP0332601 (Acremoside B)

3D-SDF for NP0332601 (Acremoside B)

PDB for NP0332601 (Acremoside B)

3D PDB for NP0332601 (Acremoside B)

SMILES for NP0332601 (Acremoside B)

INCHI for NP0332601 (Acremoside B)

Structure for NP0332601 (Acremoside B)

3D Structure for NP0332601 (Acremoside B)