NP-MRD: Showing NP-Card for alatoside B (NP0030787)

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Record Information

Version

2.0

Created at

2021-06-19 22:03:13 UTC

Updated at

2021-06-29 23:58:59 UTC

NP-MRD ID

NP0030787

Secondary Accession Numbers

None

Natural Product Identification

Common Name

alatoside B

Provided By

JEOL Database JEOL Logo

Description

alatoside B is found in Laggera alata. alatoside B was first documented in 2003 (Zheng, Q., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100033D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202100033D          

 64 66  0  0  0  0            999 V2000
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    6.5005    4.4192    1.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910    3.5918   -0.1049 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7528    4.8764   -0.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219    2.8370   -0.7310 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7201    2.5829   -2.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649   -1.2819   -1.1470 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8959   -0.9669   -1.7835 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9751    0.1757   -2.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480   -2.1172   -2.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893   -0.8165   -0.6828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6105   -0.5606   -1.2273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0193   -1.2919   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692   -2.4372   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7595    1.9185   -1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8002   -1.1101    1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2572    2.2602    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152    1.9552   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    1.9598   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949   -1.1966    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    0.5015    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659   -0.7927    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    0.8504   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488    1.7796    1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783    3.3133    3.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464    1.6381    3.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    3.7234    3.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066    4.4692    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7193    5.1582    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5344    3.0590   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102    4.7020   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232    3.4667   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897    2.0146   -2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441   -2.3094   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361   -1.2831   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698    1.1319   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    0.3119   -3.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020   -0.0658   -3.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -2.8909   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   -1.8208   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400   -1.2840   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626    0.4276   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
  9  8  1  0  0  0  0
 30  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 29 62  1  1  0  0  0
 17 18  1  0  0  0  0
 26 28  1  6  0  0  0
 29 30  1  0  0  0  0
 12 25  1  0  0  0  0
  9 10  1  6  0  0  0
 14 23  1  0  0  0  0
 26 27  1  0  0  0  0
 23 21  1  0  0  0  0
 12 13  1  0  0  0  0
 21 19  1  0  0  0  0
 19 16  1  0  0  0  0
  2  3  1  0  0  0  0
 12 11  1  0  0  0  0
  2  1  2  3  0  0  0
  6  2  1  0  0  0  0
 14 13  1  0  0  0  0
 25 26  1  0  0  0  0
  3  5  1  0  0  0  0
 26 29  1  0  0  0  0
  3  4  2  0  0  0  0
 16 17  1  0  0  0  0
 14 45  1  1  0  0  0
 19 50  1  6  0  0  0
 20 51  1  0  0  0  0
 21 52  1  1  0  0  0
 22 53  1  0  0  0  0
 23 54  1  6  0  0  0
 24 55  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 16 46  1  1  0  0  0
 18 49  1  0  0  0  0
 12 44  1  1  0  0  0
 25 56  1  0  0  0  0
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 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
  6 34  1  1  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
 28 61  1  0  0  0  0
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 10 41  1  0  0  0  0
 27 58  1  0  0  0  0
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 27 60  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  5 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030787

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@]2([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O9/c1-10(18(26)27)11-4-5-20(2)7-12(8-21(3,28)14(20)6-11)29-19-17(25)16(24)15(23)13(9-22)30-19/h11-17,19,22-25,28H,1,4-9H2,2-3H3,(H,26,27)/t11-,12+,13-,14-,15-,16+,17-,19-,20+,21-/m1/s1

> <INCHI_KEY>
VRWAILOEMVSAOI-TVPVSTEESA-N

> <FORMULA>
C21H34O9

> <MOLECULAR_WEIGHT>
430.494

> <EXACT_MASS>
430.220282675

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
44.81236937457752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2R,4aS,6S,8R,8aR)-8-hydroxy-4a,8-dimethyl-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydronaphthalen-2-yl]prop-2-enoic acid

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.42897393166666714

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.209129918142976

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.629129047269605

> <JCHEM_PKA_STRONGEST_BASIC>
-2.935250125634564

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
104.04090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2R,4aS,6S,8R,8aR)-8-hydroxy-4a,8-dimethyl-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydronaphthalen-2-yl]prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 66  0  0  0  0  0  0  0  0999 V2000
   -5.0037   -1.4440   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809   -0.4637   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4290    0.8881   -1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845    1.8508   -1.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6966    0.9889   -1.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660   -0.7049   -0.1101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3316    0.1287    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884   -0.0847    1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    0.1475    0.4886 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1299    1.6514    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672   -0.2263    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815   -0.3498   -0.0069 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0307    0.9143   -0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    1.5291    0.0443 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9411    1.8033    1.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684    2.4291    2.0500 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7832    2.5899    3.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9379    3.0087    4.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560    3.7897    1.3930 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5005    4.4192    1.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910    3.5918   -0.1049 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7528    4.8764   -0.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219    2.8370   -0.7310 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7201    2.5829   -2.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649   -1.2819   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.9669   -1.7835 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9751    0.1757   -2.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480   -2.1172   -2.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893   -0.8165   -0.6828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6105   -0.5606   -1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0193   -1.2919   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692   -2.4372   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6083   -1.7554    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121   -0.1478    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988    1.1960    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8002   -1.1101    1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882    0.5759    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572    2.2602    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152    1.9552   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    1.9598   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949   -1.1966    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    0.5015    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659   -0.7927    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    0.8504   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488    1.7796    1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783    3.3133    3.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464    1.6381    3.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    3.7234    3.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066    4.4692    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7193    5.1582    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5344    3.0590   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102    4.7020   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232    3.4667   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897    2.0146   -2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441   -2.3094   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361   -1.2831   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698    1.1319   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    0.3119   -3.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020   -0.0658   -3.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -2.8909   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   -1.8208   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400   -1.2840   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626    0.4276   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  1  0
  9 29  1  0
 16 15  1  0
 15 14  1  0
 19 20  1  0
 21 22  1  0
 23 24  1  0
  9  8  1  0
 30  6  1  0
  6  7  1  0
  7  8  1  0
 29 62  1  1
 17 18  1  0
 26 28  1  6
 29 30  1  0
 12 25  1  0
  9 10  1  6
 14 23  1  0
 26 27  1  0
 23 21  1  0
 12 13  1  0
 21 19  1  0
 19 16  1  0
  2  3  1  0
 12 11  1  0
  2  1  2  3
  6  2  1  0
 14 13  1  0
 25 26  1  0
  3  5  1  0
 26 29  1  0
  3  4  2  0
 16 17  1  0
 14 45  1  1
 19 50  1  6
 20 51  1  0
 21 52  1  1
 22 53  1  0
 23 54  1  6
 24 55  1  0
 17 47  1  0
 17 48  1  0
 16 46  1  1
 18 49  1  0
 12 44  1  1
 25 56  1  0
 25 57  1  0
 11 42  1  0
 11 43  1  0
 30 63  1  0
 30 64  1  0
  6 34  1  1
  7 35  1  0
  7 36  1  0
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 27 58  1  0
 27 59  1  0
 27 60  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.004  -1.444  -0.595  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.081  -0.464  -0.610  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.429   0.888  -1.124  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.684   1.851  -1.170  0.00  0.00           O+0
HETATM    5  O   UNK     0      -5.697   0.989  -1.560  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.666  -0.705  -0.110  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.332   0.129   1.140  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.888  -0.085   1.612  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.167   0.148   0.489  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.130   1.651   0.133  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.567  -0.226   1.047  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.682  -0.350  -0.007  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.031   0.914  -0.566  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.171   1.529   0.044  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.941   1.803   1.423  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.068   2.429   2.050  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.783   2.590   3.549  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.938   3.009   4.269  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.356   3.790   1.393  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.500   4.419   1.980  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.591   3.592  -0.105  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.753   4.876  -0.726  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.422   2.837  -0.731  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.720   2.583  -2.113  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.265  -1.282  -1.147  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.896  -0.967  -1.784  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.975   0.176  -2.799  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.548  -2.117  -2.587  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.189  -0.817  -0.683  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.611  -0.561  -1.227  0.00  0.00           C+0
HETATM   31  H   UNK     0      -6.019  -1.292  -0.949  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.769  -2.437  -0.226  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.760   1.919  -1.861  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.608  -1.755   0.215  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.012  -0.148   1.956  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.499   1.196   0.963  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.800  -1.110   1.995  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.688   0.576   2.465  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.257   2.260   1.036  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.815   1.955  -0.324  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.918   1.960  -0.549  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.495  -1.197   1.557  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.850   0.501   1.815  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.566  -0.793   0.470  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.027   0.850  -0.074  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.949   1.780   1.949  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.978   3.313   3.721  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.446   1.638   3.974  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.358   3.723   3.743  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.507   4.469   1.538  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.719   5.158   1.373  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.534   3.059  -0.278  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.710   4.702  -1.688  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.523   3.467  -0.719  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.990   2.015  -2.432  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.244  -2.309  -0.757  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.036  -1.283  -1.929  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.270   1.132  -2.373  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.020   0.312  -3.318  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.702  -0.066  -3.585  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.471  -2.891  -2.003  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.251  -1.821  -0.229  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.840  -1.284  -2.020  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.663   0.428  -1.694  0.00  0.00           H+0
CONECT    1    2   31   32                                                  
CONECT    2    3    1    6                                                  
CONECT    3    2    5    4                                                  
CONECT    4    3                                                            
CONECT    5    3   33                                                       
CONECT    6   30    7    2   34                                             
CONECT    7    6    8   35   36                                             
CONECT    8    9    7   37   38                                             
CONECT    9   11   29    8   10                                             
CONECT   10    9   39   40   41                                             
CONECT   11    9   12   42   43                                             
CONECT   12   25   13   11   44                                             
CONECT   13   12   14                                                       
CONECT   14   15   23   13   45                                             
CONECT   15   16   14                                                       
CONECT   16   15   19   17   46                                             
CONECT   17   18   16   47   48                                             
CONECT   18   17   49                                                       
CONECT   19   20   21   16   50                                             
CONECT   20   19   51                                                       
CONECT   21   22   23   19   52                                             
CONECT   22   21   53                                                       
CONECT   23   24   14   21   54                                             
CONECT   24   23   55                                                       
CONECT   25   12   26   56   57                                             
CONECT   26   28   27   25   29                                             
CONECT   27   26   58   59   60                                             
CONECT   28   26   61                                                       
CONECT   29    9   62   30   26                                             
CONECT   30    6   29   63   64                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   14                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   27                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

RDKit          3D

64 66  0  0  0  0  0  0  0  0999 V2000
   -5.0037   -1.4440   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809   -0.4637   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4290    0.8881   -1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845    1.8508   -1.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6966    0.9889   -1.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660   -0.7049   -0.1101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3316    0.1287    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884   -0.0847    1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    0.1475    0.4886 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1299    1.6514    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672   -0.2263    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815   -0.3498   -0.0069 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0307    0.9143   -0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    1.5291    0.0443 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9411    1.8033    1.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684    2.4291    2.0500 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7832    2.5899    3.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9379    3.0087    4.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560    3.7897    1.3930 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5005    4.4192    1.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910    3.5918   -0.1049 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7528    4.8764   -0.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219    2.8370   -0.7310 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7201    2.5829   -2.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649   -1.2819   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.9669   -1.7835 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9751    0.1757   -2.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480   -2.1172   -2.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893   -0.8165   -0.6828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6105   -0.5606   -1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0193   -1.2919   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692   -2.4372   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7595    1.9185   -1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -1.7554    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121   -0.1478    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988    1.1960    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8002   -1.1101    1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882    0.5759    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572    2.2602    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152    1.9552   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    1.9598   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949   -1.1966    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    0.5015    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659   -0.7927    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    0.8504   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488    1.7796    1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783    3.3133    3.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464    1.6381    3.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    3.7234    3.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066    4.4692    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7193    5.1582    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5344    3.0590   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102    4.7020   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232    3.4667   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897    2.0146   -2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441   -2.3094   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361   -1.2831   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698    1.1319   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    0.3119   -3.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020   -0.0658   -3.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -2.8909   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   -1.8208   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400   -1.2840   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626    0.4276   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  1  0
  9 29  1  0
 16 15  1  0
 15 14  1  0
 19 20  1  0
 21 22  1  0
 23 24  1  0
  9  8  1  0
 30  6  1  0
  6  7  1  0
  7  8  1  0
 29 62  1  1
 17 18  1  0
 26 28  1  6
 29 30  1  0
 12 25  1  0
  9 10  1  6
 14 23  1  0
 26 27  1  0
 23 21  1  0
 12 13  1  0
 21 19  1  0
 19 16  1  0
  2  3  1  0
 12 11  1  0
  2  1  2  3
  6  2  1  0
 14 13  1  0
 25 26  1  0
  3  5  1  0
 26 29  1  0
  3  4  2  0
 16 17  1  0
 14 45  1  1
 19 50  1  6
 20 51  1  0
 21 52  1  1
 22 53  1  0
 23 54  1  6
 24 55  1  0
 17 47  1  0
 17 48  1  0
 16 46  1  1
 18 49  1  0
 12 44  1  1
 25 56  1  0
 25 57  1  0
 11 42  1  0
 11 43  1  0
 30 63  1  0
 30 64  1  0
  6 34  1  1
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 28 61  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 27 58  1  0
 27 59  1  0
 27 60  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₄O₉

Average Mass

430.4940 Da

Monoisotopic Mass

430.22028 Da

IUPAC Name

2-[(2R,4aS,6S,8R,8aR)-8-hydroxy-4a,8-dimethyl-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydronaphthalen-2-yl]prop-2-enoic acid

Traditional Name

2-[(2R,4aS,6S,8R,8aR)-8-hydroxy-4a,8-dimethyl-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydronaphthalen-2-yl]prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(=C([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@]2([H])C1([H])[H]

InChI Identifier

InChI=1S/C21H34O9/c1-10(18(26)27)11-4-5-20(2)7-12(8-21(3,28)14(20)6-11)29-19-17(25)16(24)15(23)13(9-22)30-19/h11-17,19,22-25,28H,1,4-9H2,2-3H3,(H,26,27)/t11-,12+,13-,14-,15-,16+,17-,19-,20+,21-/m1/s1

InChI Key

VRWAILOEMVSAOI-TVPVSTEESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Laggera alata	JEOL database	Zheng, Q., et al., Phytochemistry 63, 835 (2003)

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	-0.21	ALOGPS
logP	-0.43	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	4.63	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.04 m³·mol⁻¹	ChemAxon
Polarizability	44.81 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Zheng, Q., et al. (2003). Zheng, Q., et al., Phytochemistry 63, 835 (2003). Phytochem..

Showing NP-Card for alatoside B (NP0030787)

MOL for NP0030787 (alatoside B)

3D MOL for NP0030787 (alatoside B)

3D SDF for NP0030787 (alatoside B)

3D-SDF for NP0030787 (alatoside B)

PDB for NP0030787 (alatoside B)

3D PDB for NP0030787 (alatoside B)

SMILES for NP0030787 (alatoside B)

INCHI for NP0030787 (alatoside B)

Structure for NP0030787 (alatoside B)

3D Structure for NP0030787 (alatoside B)