Np mrd loader

Showing NP-Card for marsdenoside B (NP0031201)

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Record Information
Version2.0
Created at2021-06-19 22:21:12 UTC
Updated at2021-06-29 23:59:38 UTC
NP-MRD IDNP0031201
Secondary Accession NumbersNone
Natural Product Identification
Common Namemarsdenoside B
Provided ByJEOL DatabaseJEOL Logo
DescriptionMarsdenoside B belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. marsdenoside B is found in Marsdenia tenacissima. marsdenoside B was first documented in 2005 (Deng, J., et al.). Based on a literature review very few articles have been published on Marsdenoside B.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0031201 (marsdenoside B)


  Mrv1652306202100213D          

127133  0  0  0  0            999 V2000
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   -3.3433    1.9115   -0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    2.8968    0.8481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0346    3.7600    0.6907 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.4956   -2.7420   -1.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6387   -3.9462   -0.8143 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0031201 (marsdenoside B)

     RDKit          3D

127133  0  0  0  0  0  0  0  0999 V2000
   -3.6827   -0.4501   -3.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436    0.2840   -2.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747   -0.2068   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166   -1.6322   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114    0.6759    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348    0.2934    1.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433    1.9115   -0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    2.8968    0.8481 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.6469    3.0049    0.8935 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0031201 (marsdenoside B)


  Mrv1652306202100213D          

127133  0  0  0  0            999 V2000
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   -2.5206    4.8539    2.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229    5.5557    2.0309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6538    7.0055    2.3697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1758    7.1881    2.2870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6410    6.0631    1.3464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4596    6.5718   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6415    7.2633   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3735    6.5206   -0.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7342    4.8536    1.7521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2863    4.2442    3.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6079    3.7513    0.6707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7404    2.8414    0.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8308    3.1052    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9745    4.0847   -0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8542    2.0282    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6392    1.0252    1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9122    2.0620   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0602    1.1058   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897   -0.4370   -4.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782    0.0516   -4.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021   -1.4897   -3.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041    1.3405   -2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2312   -1.6949   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1680   -2.2999   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187   -2.0302   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298    2.4044    1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    4.1055   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    1.6016    2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    1.9178    2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272    3.1220    3.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343    1.0355    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810    2.2328   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    0.5293   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354    0.6713    0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021    2.7385   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445    1.2442   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6689    1.7712   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7571    1.1698   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -0.5582   -2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0519   -2.1518   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0524   -0.9256   -2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5597   -1.4553   -3.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -1.6645    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186   -3.9372    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -5.2437    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7925   -4.3148    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8425   -6.0902    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3282   -5.1948    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6516   -6.5496   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111   -7.7808    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544   -7.2996   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233   -7.2746    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439   -5.9374   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967   -7.5971   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0785   -5.0887   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0126   -4.0513   -2.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294   -2.2561   -0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487   -1.6450    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919    0.0476    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -0.6619    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383    3.0607    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    4.1932    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729    4.4275   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    5.9617    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405    4.9501    2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704    6.7875    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669    6.4328    0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    7.2714    3.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671    7.6539    1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9310    0.2265   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0031201

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]56O[C@@]55C([H])([H])C([H])([H])[C@@]([H])(C(=O)C([H])([H])[H])[C@@]5(C([H])([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]46[H])C3([H])[H])C([H])([H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H68O14/c1-12-22(3)39(49)56-36-37-42(8)17-15-28(55-31-21-30(51-10)34(26(7)53-31)57-41-33(48)35(52-11)32(47)25(6)54-41)20-27(42)14-18-44(37)45(59-44)19-16-29(24(5)46)43(45,9)38(36)58-40(50)23(4)13-2/h12-13,25-38,41,47-48H,14-21H2,1-11H3/b22-12+,23-13+/t25-,26-,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37-,38-,41+,42+,43+,44+,45-/m1/s1

> <INCHI_KEY>
VQJMXGXETFHHGG-RNHLGJFBSA-N

> <FORMULA>
C45H68O14

> <MOLECULAR_WEIGHT>
833.025

> <EXACT_MASS>
832.46090687

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
91.79647746282508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-{[(2R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-2-oxapentacyclo[8.8.0.0^{1,3}.0^{3,7}.0^{11,16}]octadecan-9-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
5.9646594010000005

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.299990635178254

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.296170363802155

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6160887378349997

> <JCHEM_POLAR_SURFACE_AREA>
178.04

> <JCHEM_REFRACTIVITY>
212.39050000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-{[(2R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-2-oxapentacyclo[8.8.0.0^{1,3}.0^{3,7}.0^{11,16}]octadecan-9-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0031201 (marsdenoside B)

     RDKit          3D

127133  0  0  0  0  0  0  0  0999 V2000
   -3.6827   -0.4501   -3.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436    0.2840   -2.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747   -0.2068   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166   -1.6322   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114    0.6759    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348    0.2934    1.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433    1.9115   -0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    2.8968    0.8481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0346    3.7600    0.6907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6469    3.0049    0.8935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5709    2.3852    2.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    1.8610   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584    1.2545   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596    2.2987   -0.3305 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3672    1.7532   -0.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162    0.8833   -1.1689 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3401    0.9326   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9142   -0.3804   -1.7073 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3409   -0.2030   -1.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0215   -1.2485   -2.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -1.5427   -0.7729 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0031201 (marsdenoside B)

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      -3.683  -0.450  -3.658  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.644   0.284  -2.355  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.875  -0.207  -1.119  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.217  -1.632  -0.793  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.811   0.676   0.092  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.135   0.293   1.207  0.00  0.00           O+0
HETATM    7  O   UNK     0      -3.343   1.912  -0.217  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.320   2.897   0.848  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.035   3.760   0.691  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.647   3.005   0.894  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.571   2.385   2.311  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.448   1.861  -0.141  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.958   1.254  -0.160  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.060   2.299  -0.331  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.367   1.753  -0.134  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.816   0.883  -1.169  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.340   0.933  -1.204  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.914  -0.380  -1.707  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.341  -0.203  -1.764  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.021  -1.248  -2.445  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.500  -1.543  -0.773  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.496  -2.742  -1.585  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.639  -3.946  -0.814  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.969  -4.049  -0.312  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.181  -5.252   0.439  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.618  -5.222   0.950  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.919  -6.504  -0.425  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.054  -7.694   0.358  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.502  -6.447  -1.030  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.593  -6.604   0.086  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.248  -6.865  -0.302  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.349  -5.114  -1.776  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.061  -4.982  -2.389  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.085  -1.312  -0.185  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.111  -0.866   1.277  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.309  -0.439  -1.009  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.901   3.425   0.694  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.500   4.044   0.641  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.411   5.256   1.574  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.921   5.971   1.398  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.081   5.025   1.544  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.521   4.854   2.896  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.423   5.556   2.031  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.654   7.005   2.370  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.176   7.188   2.287  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.641   6.063   1.346  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.460   6.572  -0.089  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.641   7.263  -0.721  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.373   6.521  -0.670  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.734   4.854   1.752  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.286   4.244   3.074  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.608   3.751   0.671  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.740   2.841   0.758  0.00  0.00           O+0
HETATM   54  C   UNK     0      -6.831   3.105   0.005  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.974   4.085  -0.711  0.00  0.00           O+0
HETATM   56  C   UNK     0      -7.854   2.028   0.181  0.00  0.00           C+0
HETATM   57  C   UNK     0      -7.639   1.025   1.275  0.00  0.00           C+0
HETATM   58  C   UNK     0      -8.912   2.062  -0.656  0.00  0.00           C+0
HETATM   59  C   UNK     0     -10.060   1.106  -0.715  0.00  0.00           C+0
HETATM   60  H   UNK     0      -2.690  -0.437  -4.117  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.378   0.052  -4.338  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.002  -1.490  -3.571  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.404   1.341  -2.474  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.231  -1.695  -0.385  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.168  -2.300  -1.656  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.519  -2.030  -0.048  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.330   2.404   1.825  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.033   4.106  -0.355  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.325   1.602   2.441  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.398   1.918   2.510  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.727   3.122   3.102  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.134   1.036   0.064  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.681   2.233  -1.147  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.003   0.529  -0.981  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.135   0.671   0.751  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.002   2.739  -1.335  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.445   1.244  -2.136  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.669   1.771  -1.832  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.757   1.170  -0.217  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.554  -0.558  -2.730  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.052  -2.152  -1.834  0.00  0.00           H+0
HETATM   82  H   UNK     0       9.052  -0.926  -2.616  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.560  -1.455  -3.415  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.244  -1.665   0.024  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.919  -3.937   0.012  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.520  -5.244   1.316  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.793  -4.315   1.540  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.842  -6.090   1.576  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.328  -5.195   0.116  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.652  -6.550  -1.240  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.211  -7.781   0.848  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.354  -7.300  -1.704  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.723  -7.275   0.566  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.744  -5.937  -0.582  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.197  -7.597  -1.113  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.079  -5.089  -2.596  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.013  -4.051  -2.687  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.529  -2.256  -0.203  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.549  -1.645   1.908  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.692   0.048   1.427  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.096  -0.662   1.632  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.138   3.061   1.701  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.658   4.193   0.486  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.373   4.428  -0.384  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.221   5.962   1.353  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.541   4.950   2.618  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.970   6.787   2.128  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.967   6.433   0.404  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.283   7.271   3.365  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.167   7.654   1.633  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.624   7.066   3.280  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.435   8.192   1.936  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.701   5.831   1.494  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.552   6.681  -0.561  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.757   8.258  -0.286  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.478   7.354  -1.799  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.337   3.951   2.972  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.223   4.946   3.913  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.719   3.357   3.374  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.570   4.153  -0.347  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.541   0.454   1.510  0.00  0.00           H+0
HETATM  122  H   UNK     0      -7.343   1.520   2.206  0.00  0.00           H+0
HETATM  123  H   UNK     0      -6.858   0.314   0.991  0.00  0.00           H+0
HETATM  124  H   UNK     0      -8.968   2.855  -1.403  0.00  0.00           H+0
HETATM  125  H   UNK     0     -10.184   0.750  -1.743  0.00  0.00           H+0
HETATM  126  H   UNK     0      -9.931   0.227  -0.081  0.00  0.00           H+0
HETATM  127  H   UNK     0     -10.982   1.614  -0.418  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    3    1   63                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   64   65   66                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    9   52    7   67                                             
CONECT    9    8   10   41   68                                             
CONECT   10   11   12   38    9                                             
CONECT   11   10   69   70   71                                             
CONECT   12   13   10   72   73                                             
CONECT   13   14   12   74   75                                             
CONECT   14   15   13   37   76                                             
CONECT   15   14   16                                                       
CONECT   16   36   17   15   77                                             
CONECT   17   16   18   78   79                                             
CONECT   18   19   17   21   80                                             
CONECT   19   18   20                                                       
CONECT   20   19   81   82   83                                             
CONECT   21   22   18   34   84                                             
CONECT   22   21   23                                                       
CONECT   23   32   24   22   85                                             
CONECT   24   25   23                                                       
CONECT   25   27   24   26   86                                             
CONECT   26   25   87   88   89                                             
CONECT   27   29   25   28   90                                             
CONECT   28   27   91                                                       
CONECT   29   32   27   30   92                                             
CONECT   30   31   29                                                       
CONECT   31   30   93   94   95                                             
CONECT   32   23   29   33   96                                             
CONECT   33   32   97                                                       
CONECT   34   21   36   35   98                                             
CONECT   35   34   99  100  101                                             
CONECT   36   16   34                                                       
CONECT   37   14   38  102  103                                             
CONECT   38  104   37   10   39                                             
CONECT   39   38   40  105  106                                             
CONECT   40   39   41  107  108                                             
CONECT   41   43   42   40    9                                             
CONECT   42   43   41                                                       
CONECT   43   41   50   44   42                                             
CONECT   44   43   45  109  110                                             
CONECT   45   44   46  111  112                                             
CONECT   46   45   50   47  113                                             
CONECT   47   46   49   48                                                  
CONECT   48   47  114  115  116                                             
CONECT   49   47                                                            
CONECT   50   52   43   46   51                                             
CONECT   51   50  117  118  119                                             
CONECT   52   50    8   53  120                                             
CONECT   53   52   54                                                       
CONECT   54   53   56   55                                                  
CONECT   55   54                                                            
CONECT   56   54   58   57                                                  
CONECT   57   56  121  122  123                                             
CONECT   58   56   59  124                                                  
CONECT   59   58  125  126  127                                             
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    2                                                            
CONECT   64    4                                                            
CONECT   65    4                                                            
CONECT   66    4                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69   11                                                            
CONECT   70   11                                                            
CONECT   71   11                                                            
CONECT   72   12                                                            
CONECT   73   12                                                            
CONECT   74   13                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   16                                                            
CONECT   78   17                                                            
CONECT   79   17                                                            
CONECT   80   18                                                            
CONECT   81   20                                                            
CONECT   82   20                                                            
CONECT   83   20                                                            
CONECT   84   21                                                            
CONECT   85   23                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   26                                                            
CONECT   89   26                                                            
CONECT   90   27                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   31                                                            
CONECT   94   31                                                            
CONECT   95   31                                                            
CONECT   96   32                                                            
CONECT   97   33                                                            
CONECT   98   34                                                            
CONECT   99   35                                                            
CONECT  100   35                                                            
CONECT  101   35                                                            
CONECT  102   37                                                            
CONECT  103   37                                                            
CONECT  104   38                                                            
CONECT  105   39                                                            
CONECT  106   39                                                            
CONECT  107   40                                                            
CONECT  108   40                                                            
CONECT  109   44                                                            
CONECT  110   44                                                            
CONECT  111   45                                                            
CONECT  112   45                                                            
CONECT  113   46                                                            
CONECT  114   48                                                            
CONECT  115   48                                                            
CONECT  116   48                                                            
CONECT  117   51                                                            
CONECT  118   51                                                            
CONECT  119   51                                                            
CONECT  120   52                                                            
CONECT  121   57                                                            
CONECT  122   57                                                            
CONECT  123   57                                                            
CONECT  124   58                                                            
CONECT  125   59                                                            
CONECT  126   59                                                            
CONECT  127   59                                                            
MASTER        0    0    0    0    0    0    0    0  127    0  266    0
END
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3D PDB for NP0031201 (marsdenoside B)

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SMILES for NP0031201 (marsdenoside B)
[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]56O[C@@]55C([H])([H])C([H])([H])[C@@]([H])(C(=O)C([H])([H])[H])[C@@]5(C([H])([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]46[H])C3([H])[H])C([H])([H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])OC([H])([H])[H]
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INCHI for NP0031201 (marsdenoside B)
InChI=1S/C45H68O14/c1-12-22(3)39(49)56-36-37-42(8)17-15-28(55-31-21-30(51-10)34(26(7)53-31)57-41-33(48)35(52-11)32(47)25(6)54-41)20-27(42)14-18-44(37)45(59-44)19-16-29(24(5)46)43(45,9)38(36)58-40(50)23(4)13-2/h12-13,25-38,41,47-48H,14-21H2,1-11H3/b22-12+,23-13+/t25-,26-,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37-,38-,41+,42+,43+,44+,45-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC45H68O14
Average Mass833.0250 Da
Monoisotopic Mass832.46091 Da
IUPAC Name(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-{[(2R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-2-oxapentacyclo[8.8.0.0^{1,3}.0^{3,7}.0^{11,16}]octadecan-9-yl (2E)-2-methylbut-2-enoate
Traditional Name(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-{[(2R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-2-oxapentacyclo[8.8.0.0^{1,3}.0^{3,7}.0^{11,16}]octadecan-9-yl (2E)-2-methylbut-2-enoate
CAS Registry NumberNot Available
SMILES
[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]56O[C@@]55C([H])([H])C([H])([H])[C@@]([H])(C(=O)C([H])([H])[H])[C@@]5(C([H])([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]46[H])C3([H])[H])C([H])([H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])OC([H])([H])[H]
InChI Identifier
InChI=1S/C45H68O14/c1-12-22(3)39(49)56-36-37-42(8)17-15-28(55-31-21-30(51-10)34(26(7)53-31)57-41-33(48)35(52-11)32(47)25(6)54-41)20-27(42)14-18-44(37)45(59-44)19-16-29(24(5)46)43(45,9)38(36)58-40(50)23(4)13-2/h12-13,25-38,41,47-48H,14-21H2,1-11H3/b22-12+,23-13+/t25-,26-,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37-,38-,41+,42+,43+,44+,45-/m1/s1
InChI KeyVQJMXGXETFHHGG-RNHLGJFBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Marsdenia tenacissimaJEOL database
    • Deng, J., et al, Phytochemistry 66, 1040 (2005) 
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.57ALOGPS
logP5.96ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)12.3ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area178.04 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity212.39 m³·mol⁻¹ChemAxon
Polarizability91.8 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101743838  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Deng, J., et al. (2005). Deng, J., et al, Phytochemistry 66, 1040 (2005) . Phytochem..