NP-MRD: Showing NP-Card for 3,23-disulfate ester of 29-hydroxyhederagenin (NP0033383)

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Record Information

Version

1.0

Created at

2021-06-19 23:56:43 UTC

Updated at

2021-06-30 00:03:07 UTC

NP-MRD ID

NP0033383

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,23-disulfate ester of 29-hydroxyhederagenin

Provided By

JEOL Database JEOL Logo

Description

29-Hydroxy-3beta,23-bis(sulfooxy)oleana-12-ene-28-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3,23-disulfate ester of 29-hydroxyhederagenin is found in Melissa officinalis and Melissa officinalis. It was first documented in 2007 (Mencherini, T., et al.). Based on a literature review very few articles have been published on 29-Hydroxy-3beta,23-bis(sulfooxy)oleana-12-ene-28-oic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101563D          

 91 95  0  0  0  0            999 V2000
   -1.3127    0.8128   -1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    2.2358   -0.7661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9733    3.2161   -1.5265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4359    3.1838   -1.0740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5739    3.4828    0.4345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0058    4.8786    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055    5.1086    1.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062    5.8910    0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0651    3.5281    0.8570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7509    2.1666    0.9333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0076    1.1590    1.8319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0483    1.6036    3.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7083   -0.2214    1.7556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7505   -0.7296    0.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496    1.0456    1.3355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7986    2.3957    1.2369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3647    2.1612    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051    1.9006    1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512    1.6832    1.3623 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4299    1.6691   -0.1374 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9988    1.6914   -0.4239 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6931    2.9462    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.4427    0.2540 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0720    0.1555   -0.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2000    0.0157   -1.6987 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5755   -0.2164   -2.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0800   -1.7359   -2.2805 S   0  0  2  0  0  6  0  0  0  0  0  0
    6.1839   -2.3246   -3.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3378   -2.3741   -1.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4799   -1.5118   -3.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    1.2563   -2.4888 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6038    2.4639   -2.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001    0.8792   -4.0133 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8874    0.4872   -4.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787   -0.4375   -5.7635 S   0  0  1  0  0  6  0  0  0  0  0  0
    5.6419    0.3010   -6.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128   -0.9948   -5.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0576   -1.6569   -5.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    1.5547   -1.9818 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4571    2.6997   -2.7167 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9484    2.6415   -2.4595 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5346    2.6713   -0.9616 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7438    4.1360   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785    0.5723   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103    0.7123   -2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219    0.0186   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399    4.2506   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394    3.0004   -2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    3.9108   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8786    2.2126   -1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822    5.6366   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6343    4.1571    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1583    4.0273    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7762    2.3072    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463    1.7687   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0819    1.6751    3.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263    0.8822    3.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7443   -0.1418    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2058   -0.9600    2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013   -1.1717    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953    0.3675    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531    0.5618    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164    2.7634    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.8675    2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930    2.4602    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    0.7278    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339    0.6707   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155    2.7455    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910    3.3328    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    3.7707   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0343   -0.4469    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    0.5550    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033   -0.7759    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7675    0.9143    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -0.8559   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3131   -1.2883   -3.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672    2.2741   -2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824    3.3567   -2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398    2.7098   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770    0.0713   -4.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    1.7320   -4.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3989   -2.1891   -4.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    0.6426   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    3.6813   -2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    2.6150   -3.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    1.7258   -2.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680    3.4647   -3.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    4.4486   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    4.2914    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228    4.8627   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 39  1  0  0  0  0
 21 23  1  0  0  0  0
 16 15  1  0  0  0  0
  5  9  1  0  0  0  0
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 21 22  1  1  0  0  0
 20 19  1  0  0  0  0
 42 43  1  1  0  0  0
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  5  6  1  6  0  0  0
 17 18  2  0  0  0  0
  2  1  1  6  0  0  0
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 14 61  1  0  0  0  0
M  END

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
   -1.3127    0.8128   -1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    2.2358   -0.7661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9733    3.2161   -1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    3.1838   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739    3.4828    0.4345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0058    4.8786    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055    5.1086    1.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062    5.8910    0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0651    3.5281    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7509    2.1666    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0076    1.1590    1.8319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0483    1.6036    3.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7083   -0.2214    1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7505   -0.7296    0.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496    1.0456    1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986    2.3957    1.2369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3647    2.1612    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051    1.9006    1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512    1.6832    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    1.6691   -0.1374 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9988    1.6914   -0.4239 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6931    2.9462    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.4427    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    0.1555   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    0.0157   -1.6987 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5755   -0.2164   -2.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0800   -1.7359   -2.2805 S   0  0  2  0  0  6  0  0  0  0  0  0
    6.1839   -2.3246   -3.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3378   -2.3741   -1.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4799   -1.5118   -3.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6038    2.4639   -2.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001    0.8792   -4.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6419    0.3010   -6.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128   -0.9948   -5.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6399    4.2506   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394    3.0004   -2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    3.9108   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6343    4.1571    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1583    4.0273    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7762    2.3072    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463    1.7687   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202101563D          

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M  END
> <DATABASE_ID>
NP0033383

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S](=O)(=O)O[H])[C@@](C([H])([H])[H])(C([H])([H])O[S](=O)(=O)O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O11S2/c1-25(17-31)12-14-30(24(32)33)15-13-28(4)19(20(30)16-25)6-7-22-26(2)10-9-23(41-43(37,38)39)27(3,18-40-42(34,35)36)21(26)8-11-29(22,28)5/h6,20-23,31H,7-18H2,1-5H3,(H,32,33)(H,34,35,36)(H,37,38,39)/t20-,21+,22+,23-,25+,26-,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
XQMVPBYOHLDJAR-LYABJINESA-N

> <FORMULA>
C30H48O11S2

> <MOLECULAR_WEIGHT>
648.82

> <EXACT_MASS>
648.263804714

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
66.44730177005574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aR,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
1.0277193481523097

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.5270965100545526

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.038791223164446

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0248866574689903

> <JCHEM_POLAR_SURFACE_AREA>
184.73

> <JCHEM_REFRACTIVITY>
157.15750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aR,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
   -1.3127    0.8128   -1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    2.2358   -0.7661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9733    3.2161   -1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    3.1838   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739    3.4828    0.4345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0058    4.8786    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055    5.1086    1.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062    5.8910    0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0651    3.5281    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7509    2.1666    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0076    1.1590    1.8319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0483    1.6036    3.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7083   -0.2214    1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7505   -0.7296    0.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496    1.0456    1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986    2.3957    1.2369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3647    2.1612    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051    1.9006    1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512    1.6832    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    1.6691   -0.1374 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9988    1.6914   -0.4239 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6931    2.9462    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.4427    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    0.1555   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    0.0157   -1.6987 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5755   -0.2164   -2.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0800   -1.7359   -2.2805 S   0  0  2  0  0  6  0  0  0  0  0  0
    6.1839   -2.3246   -3.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3378   -2.3741   -1.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4799   -1.5118   -3.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    1.2563   -2.4888 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6038    2.4639   -2.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001    0.8792   -4.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8874    0.4872   -4.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787   -0.4375   -5.7635 S   0  0  1  0  0  6  0  0  0  0  0  0
    5.6419    0.3010   -6.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128   -0.9948   -5.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0576   -1.6569   -5.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    1.5547   -1.9818 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4571    2.6997   -2.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    2.6415   -2.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    2.6713   -0.9616 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7438    4.1360   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785    0.5723   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103    0.7123   -2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219    0.0186   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399    4.2506   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394    3.0004   -2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    3.9108   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8786    2.2126   -1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822    5.6366   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6343    4.1571    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1583    4.0273    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7762    2.3072    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463    1.7687   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5819    2.5786    3.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0819    1.6751    3.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263    0.8822    3.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7443   -0.1418    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2058   -0.9600    2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013   -1.1717    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953    0.3675    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531    0.5618    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164    2.7634    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.8675    2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930    2.4602    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    0.7278    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339    0.6707   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155    2.7455    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910    3.3328    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    3.7707   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0343   -0.4469    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    0.5550    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033   -0.7759    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7675    0.9143    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -0.8559   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3131   -1.2883   -3.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672    2.2741   -2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824    3.3567   -2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398    2.7098   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770    0.0713   -4.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    1.7320   -4.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3989   -2.1891   -4.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    0.6426   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    3.6813   -2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    2.6150   -3.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    1.7258   -2.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680    3.4647   -3.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    4.4486   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    4.2914    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228    4.8627   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 39  1  0
 21 23  1  0
 16 15  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 15  1  0
 25 26  1  0
 21 39  1  0
 31 32  1  6
 21 22  1  1
 20 19  1  0
 42 43  1  1
 42  2  1  0
  5  6  1  6
 17 18  2  0
  2  1  1  6
 18 19  1  0
 31 33  1  0
 17  2  1  0
 11 13  1  1
 24 25  1  0
  6  7  2  0
 24 23  1  0
 27 26  1  1
 25 31  1  0
 27 30  1  0
 21 20  1  0
 27 28  2  0
 17 16  1  0
 27 29  2  0
  2  3  1  0
 33 34  1  0
  3  4  1  0
 35 34  1  1
  4  5  1  0
 35 36  2  0
 16  5  1  0
 35 37  2  0
 39 40  1  0
 35 38  1  0
 40 41  1  0
  6  8  1  0
 41 42  1  0
 11 12  1  0
 20 42  1  0
 13 14  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  6
 23 72  1  0
 23 73  1  0
 39 84  1  6
 40 85  1  0
 40 86  1  0
 41 87  1  0
 41 88  1  0
 20 68  1  6
 18 65  1  0
 19 66  1  0
 19 67  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
 16 64  1  1
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 15 62  1  0
 15 63  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 22 69  1  0
 22 70  1  0
 22 71  1  0
 43 89  1  0
 43 90  1  0
 43 91  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 33 81  1  0
 33 82  1  0
 13 59  1  0
 13 60  1  0
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 12 57  1  0
 12 58  1  0
 14 61  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      -1.313   0.813  -1.343  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.031   2.236  -0.766  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.973   3.216  -1.527  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.436   3.184  -1.074  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.574   3.483   0.435  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.006   4.879   0.782  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.205   5.109   1.676  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.506   5.891   0.034  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.065   3.528   0.857  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.751   2.167   0.933  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.008   1.159   1.832  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.048   1.604   3.309  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.708  -0.221   1.756  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.750  -0.730   0.428  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.550   1.046   1.335  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.799   2.396   1.237  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.365   2.161   0.736  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.405   1.901   1.648  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.051   1.683   1.362  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.430   1.669  -0.137  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.999   1.691  -0.424  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.693   2.946   0.165  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.638   0.443   0.254  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.072   0.156  -0.184  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.200   0.016  -1.699  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.575  -0.216  -2.004  0.00  0.00           O+0
HETATM   27  S   UNK     0       7.080  -1.736  -2.281  0.00  0.00           S+0
HETATM   28  O   UNK     0       6.184  -2.325  -3.262  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.338  -2.374  -1.013  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.480  -1.512  -3.042  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.649   1.256  -2.489  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.604   2.464  -2.360  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.600   0.879  -4.013  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.887   0.487  -4.452  0.00  0.00           O+0
HETATM   35  S   UNK     0       6.079  -0.438  -5.763  0.00  0.00           S+0
HETATM   36  O   UNK     0       5.642   0.301  -6.922  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.413  -0.995  -5.638  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.058  -1.657  -5.510  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.185   1.555  -1.982  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.457   2.700  -2.717  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.948   2.642  -2.459  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.535   2.671  -0.962  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.744   4.136  -0.464  0.00  0.00           C+0
HETATM   44  H   UNK     0      -2.378   0.572  -1.341  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.010   0.712  -2.387  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.822   0.019  -0.772  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.640   4.251  -1.432  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.939   3.000  -2.602  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.995   3.911  -1.674  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.879   2.213  -1.319  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.182   5.637  -0.619  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.634   4.157   0.160  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.158   4.027   1.831  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.776   2.307   1.299  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.846   1.769  -0.085  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.582   2.579   3.473  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.082   1.675   3.667  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.526   0.882   3.948  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.744  -0.142   2.104  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.206  -0.960   2.391  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.901  -1.172   0.257  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.995   0.368   1.999  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.553   0.562   0.357  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.716   2.763   2.270  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.667   1.867   2.705  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.593   2.460   1.907  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.340   0.728   1.816  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.134   0.671  -0.488  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.715   2.745   0.495  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.191   3.333   1.054  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.764   3.771  -0.546  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.034  -0.447   0.030  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.626   0.555   1.345  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.403  -0.776   0.293  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.768   0.914   0.190  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.602  -0.856  -1.998  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.313  -1.288  -3.989  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.567   2.274  -2.847  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.182   3.357  -2.833  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.840   2.710  -1.325  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.877   0.071  -4.170  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.297   1.732  -4.627  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.399  -2.189  -4.747  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.628   0.643  -2.256  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.854   3.681  -2.446  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.592   2.615  -3.799  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.598   1.726  -2.941  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.468   3.465  -3.003  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.785   4.449  -0.504  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.403   4.291   0.562  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.223   4.863  -1.094  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2   42    1   17    3                                             
CONECT    3    2    4   47   48                                             
CONECT    4    3    5   49   50                                             
CONECT    5    9    6    4   16                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   51                                                       
CONECT    9    5   10   52   53                                             
CONECT   10    9   11   54   55                                             
CONECT   11   10   15   13   12                                             
CONECT   12   11   56   57   58                                             
CONECT   13   11   14   59   60                                             
CONECT   14   13   61                                                       
CONECT   15   16   11   62   63                                             
CONECT   16   15   17    5   64                                             
CONECT   17   18    2   16                                                  
CONECT   18   17   19   65                                                  
CONECT   19   20   18   66   67                                             
CONECT   20   19   21   42   68                                             
CONECT   21   23   39   22   20                                             
CONECT   22   21   69   70   71                                             
CONECT   23   21   24   72   73                                             
CONECT   24   25   23   74   75                                             
CONECT   25   26   24   31   76                                             
CONECT   26   25   27                                                       
CONECT   27   26   30   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   77                                                       
CONECT   31   39   32   33   25                                             
CONECT   32   31   78   79   80                                             
CONECT   33   31   34   81   82                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   83                                                       
CONECT   39   31   21   40   84                                             
CONECT   40   39   41   85   86                                             
CONECT   41   40   42   87   88                                             
CONECT   42   43    2   41   20                                             
CONECT   43   42   89   90   91                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   30                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   38                                                            
CONECT   84   39                                                            
CONECT   85   40                                                            
CONECT   86   40                                                            
CONECT   87   41                                                            
CONECT   88   41                                                            
CONECT   89   43                                                            
CONECT   90   43                                                            
CONECT   91   43                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  190    0
END

RDKit          3D

91 95  0  0  0  0  0  0  0  0999 V2000
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 14 61  1  0
M  END

View in JSmol

Synonyms

Value	Source
29-Hydroxy-3b,23-bis(sulfooxy)oleana-12-ene-28-Oate	Generator
29-Hydroxy-3b,23-bis(sulfooxy)oleana-12-ene-28-Oic acid	Generator
29-Hydroxy-3b,23-bis(sulphooxy)oleana-12-ene-28-Oate	Generator
29-Hydroxy-3b,23-bis(sulphooxy)oleana-12-ene-28-Oic acid	Generator
29-Hydroxy-3beta,23-bis(sulfooxy)oleana-12-ene-28-Oate	Generator
29-Hydroxy-3beta,23-bis(sulphooxy)oleana-12-ene-28-Oate	Generator
29-Hydroxy-3beta,23-bis(sulphooxy)oleana-12-ene-28-Oic acid	Generator
29-Hydroxy-3β,23-bis(sulfooxy)oleana-12-ene-28-Oate	Generator
29-Hydroxy-3β,23-bis(sulfooxy)oleana-12-ene-28-Oic acid	Generator
29-Hydroxy-3β,23-bis(sulphooxy)oleana-12-ene-28-Oate	Generator
29-Hydroxy-3β,23-bis(sulphooxy)oleana-12-ene-28-Oic acid	Generator

Chemical Formula

C₃₀H₄₈O₁₁S₂

Average Mass

648.8200 Da

Monoisotopic Mass

648.26380 Da

IUPAC Name

(2R,4aR,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(2R,4aR,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S](=O)(=O)O[H])[C@@](C([H])([H])[H])(C([H])([H])O[S](=O)(=O)O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O11S2/c1-25(17-31)12-14-30(24(32)33)15-13-28(4)19(20(30)16-25)6-7-22-26(2)10-9-23(41-43(37,38)39)27(3,18-40-42(34,35)36)21(26)8-11-29(22,28)5/h6,20-23,31H,7-18H2,1-5H3,(H,32,33)(H,34,35,36)(H,37,38,39)/t20-,21+,22+,23-,25+,26-,27-,28+,29+,30-/m0/s1

InChI Key

XQMVPBYOHLDJAR-LYABJINESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Melissa officinalis	LOTUS Database	35616633
Melissa officinalis L.	JEOL database	Mencherini, T., et al, J. Nat. Prod. 70, 1889 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Sulfated steroid skeleton
Steroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.22	ALOGPS
logP	1.03	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	184.73 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	157.16 m³·mol⁻¹	ChemAxon
Polarizability	66.45 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24763403

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mencherini, T., et al. (2007). Mencherini, T., et al, J. Nat. Prod. 70, 1889 (2007). J. Nat. Prod..

Showing NP-Card for 3,23-disulfate ester of 29-hydroxyhederagenin (NP0033383)

MOL for NP0033383 (3,23-disulfate ester of 29-hydroxyhederagenin)

3D MOL for NP0033383 (3,23-disulfate ester of 29-hydroxyhederagenin)

3D SDF for NP0033383 (3,23-disulfate ester of 29-hydroxyhederagenin)

3D-SDF for NP0033383 (3,23-disulfate ester of 29-hydroxyhederagenin)

PDB for NP0033383 (3,23-disulfate ester of 29-hydroxyhederagenin)

3D PDB for NP0033383 (3,23-disulfate ester of 29-hydroxyhederagenin)

SMILES for NP0033383 (3,23-disulfate ester of 29-hydroxyhederagenin)

INCHI for NP0033383 (3,23-disulfate ester of 29-hydroxyhederagenin)

Structure for NP0033383 (3,23-disulfate ester of 29-hydroxyhederagenin)

3D Structure for NP0033383 (3,23-disulfate ester of 29-hydroxyhederagenin)