NP-MRD: Showing NP-Card for 3,23-disulfate ester of 3beta,19alpha,23-trihydroxyurs-12-en-28-oic acid+ (NP0033381)

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Record Information

Version

1.0

Created at

2021-06-19 23:56:38 UTC

Updated at

2021-06-30 00:03:07 UTC

NP-MRD ID

NP0033381

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,23-disulfate ester of 3beta,19alpha,23-trihydroxyurs-12-en-28-oic acid+

Provided By

JEOL Database JEOL Logo

Description

(1R,2R,4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-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 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3,23-disulfate ester of 3beta,19alpha,23-trihydroxyurs-12-en-28-oic acid+ is found in Melissa officinalis. It was first documented in 2002 (PMID: 33651529). Based on a literature review a significant number of articles have been published on (1R,2R,4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-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 (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454).

Structure

MOL SDF 3D-SDF PDB SMILES InChI


  Mrv1652306202101563D          

 91 95  0  0  0  0            999 V2000
   -2.8438    4.7394   -5.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    4.0395   -4.3578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8040    5.1001   -3.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3703    4.4612   -2.1409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3866    3.5436   -1.3787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2957    2.7322   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7617    1.6221   -0.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649    3.3997    0.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    4.3725   -0.5749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4587    3.4941    0.2918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7589    2.3104   -0.4413 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5099    2.8930   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202    1.7016   -1.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173    0.3912   -1.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0030   -1.9549   -0.2768 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.9711   -1.9992    1.3205 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8928   -2.9002    1.9323 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4550   -2.8653    1.4891 S   0  0  2  0  0  6  0  0  0  0  0  0
    7.1031   -4.0261    2.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9661   -1.5255    1.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1328   -0.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -1.1873    2.4074 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0128    1.6037    2.7489 S   0  0  1  0  0  6  0  0  0  0  0  0
    6.5466    2.2995    1.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    2.3093    3.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1448    0.5658    3.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -0.3253    1.6688 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2892    0.6223    2.5816 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7015    4.1360    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    3.9010   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426    2.2803   -1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1549   -0.0268   -2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0079   -1.0609   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457    0.4767   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691   -1.7568    2.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081   -3.0849    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606   -2.2446    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -1.2888   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660   -2.6056   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -3.3170   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979   -3.6427    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126   -1.2950    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956   -4.0982   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9839   -1.5571    4.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238   -2.5611    4.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    0.3102    3.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950   -0.8746    3.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921   -0.0939    2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748    0.3405    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526    1.1580    3.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3325    2.3407    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    2.3212    2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -0.2205    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199    0.2564    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225    1.3617    1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155    1.8698   -2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601    1.6707   -4.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    2.6266   -5.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5634    4.3527   -4.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 35  1  0  0  0  0
 17 19  1  0  0  0  0
 40 41  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 41  1  0  0  0  0
 21 22  1  0  0  0  0
 17 35  1  0  0  0  0
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  2  1  1  0  0  0  0
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 21 27  1  0  0  0  0
  6  7  2  0  0  0  0
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 34 78  1  0  0  0  0
M  END


  Mrv1652306202101563D          

 91 95  0  0  0  0            999 V2000
   -2.8438    4.7394   -5.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    4.0395   -4.3578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8040    5.1001   -3.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3703    4.4612   -2.1409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3866    3.5436   -1.3787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2957    2.7322   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7617    1.6221   -0.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649    3.3997    0.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4587    3.4941    0.2918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7589    2.3104   -0.4413 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5099    2.8930   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5173    0.3912   -1.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951   -0.6027   -1.2378 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1311   -1.1083    0.6986 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1817   -2.0844    1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030   -1.9549   -0.2768 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0555   -2.8194    0.4125 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9711   -1.9992    1.3205 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8928   -2.9002    1.9323 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4550   -2.8653    1.4891 S   0  0  2  0  0  6  0  0  0  0  0  0
    7.1031   -4.0261    2.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9661   -1.5255    1.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1328   -0.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -1.1873    2.4074 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6203   -2.1104    3.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200   -0.2646    3.1406 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8331    0.6210    2.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128    1.6037    2.7489 S   0  0  1  0  0  6  0  0  0  0  0  0
    6.5466    2.2995    1.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    2.3093    3.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1448    0.5658    3.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -0.3253    1.6688 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2892    0.6223    2.5816 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5578    1.6880    1.7619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3682    1.1389    0.6380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6544    0.6052    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436    2.5679   -2.3402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1014    3.2388   -3.6708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5238    2.1779   -4.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542    4.1634   -3.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6871    5.3096   -6.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156    5.4389   -5.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539    4.0191   -6.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    3.3396   -4.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6063    5.6640   -3.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0033381

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(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@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O11S2/c1-18-9-14-30(24(31)32)16-15-27(4)19(23(30)29(18,6)33)7-8-21-25(2)12-11-22(41-43(37,38)39)26(3,17-40-42(34,35)36)20(25)10-13-28(21,27)5/h7,18,20-23,33H,8-17H2,1-6H3,(H,31,32)(H,34,35,36)(H,37,38,39)/t18-,20-,21-,22+,23-,25+,26+,27-,28-,29-,30+/m1/s1

> <INCHI_KEY>
MTKZUZLNWKINMV-LTFXOGOQSA-N

> <FORMULA>
C30H48O11S2

> <MOLECULAR_WEIGHT>
648.82

> <EXACT_MASS>
648.263804714

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
66.51088759355356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-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>
-0.04

> <JCHEM_LOGP>
1.0668927967341042

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.2927248382289092

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9361933483391498

> <JCHEM_PKA_STRONGEST_BASIC>
-3.036274620861456

> <JCHEM_POLAR_SURFACE_AREA>
184.73

> <JCHEM_REFRACTIVITY>
157.0614

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

24763320
  -OEChem-06202109033D

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    6.5591    2.8611   -0.9502 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1126   -3.8975   -0.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9523   -2.2270   -0.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0911    2.3232   -0.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4486   -1.1193    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4773   -0.1457   -0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263   -1.1195   -2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811   -2.4658   -2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736   -1.4681   -3.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5258    0.5645   -3.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4416   -0.9404   -2.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9371   -0.9151   -3.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998    0.7572   -3.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1584    0.7949    3.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8579   -4.4137    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874    2.9213   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 30  1  0  0  0  0
  4 33  1  0  0  0  0
  4 88  1  0  0  0  0
  5 38  1  0  0  0  0
  6 41  1  0  0  0  0
  6 89  1  0  0  0  0
  7 41  2  0  0  0  0
  8 90  1  0  0  0  0
 11 91  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 26  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  2  0  0  0  0
 21 30  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 27  1  0  0  0  0
 23 33  1  0  0  0  0
 23 50  1  0  0  0  0
 24 31  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 34  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 36  1  0  0  0  0
 27 41  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 34  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 37  1  0  0  0  0
 33 42  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 36 40  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 37 40  1  0  0  0  0
 37 43  1  0  0  0  0
 37 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
 42 82  1  0  0  0  0
 42 83  1  0  0  0  0
 42 84  1  0  0  0  0
 43 85  1  0  0  0  0
 43 86  1  0  0  0  0
 43 87  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24763320

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.67
10 -0.65
11 -0.68
12 -0.65
13 -0.65
17 0.14
2 1.67
20 -0.28
23 0.14
24 0.14
27 0.06
3 -0.46
30 0.28
31 -0.29
33 0.28
38 0.28
4 -0.68
41 0.66
5 -0.46
6 -0.65
63 0.15
7 -0.57
8 -0.68
88 0.4
89 0.5
9 -0.65
90 0.5
91 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 6 7 41 anion
4 1 8 9 10 anion
4 2 11 12 13 anion
6 14 15 16 18 19 22 rings
6 14 15 17 20 24 31 rings
6 16 18 21 25 30 34 rings
6 17 20 23 26 27 28 rings
6 23 27 33 36 37 40 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0179DBB800000001

> <PUBCHEM_MMFF94_ENERGY>
177.0275

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.591

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18410289203403623718
10677351 27 17560814233619373423
10906281 52 18059309715518158442
11135926 11 18411422851790118692
12107698 1 18338234847913337890
12166972 35 18272366426381995898
12236239 1 17632571652830125169
13540713 5 17986968366561610408
13782708 43 18188213083041208346
13811026 1 17312819394310807093
14068700 675 17418088806507155433
14118638 360 18411141333563548320
14856354 85 16272211912414231733
15021287 119 18341618062329611105
15064986 266 18408891720394112281
15082195 135 18340480183838536276
15183329 4 17989489632079867397
15276724 80 18411135831510125453
15361156 5 18202290212543257569
1577012 14 18130792252427409321
15799311 1 17704075083853678255
20105231 36 16988287594592805223
21033648 29 16153422852800712135
21814621 53 17095522859636490721
23081809 10 18059857259587139979
23522609 53 17844833471356748161
23569943 247 18197773298380918571
249057 25 18130792205135101832
25269216 80 16916792946049463069
3004659 81 18342737373925667082
397830 11 17604159232126757251
4149490 64 18260551147523941826
44249763 50 15936402365019129511
44880568 143 17968647229835456365
4516262 110 18335135458248518780
504579 68 18059575827544661660
5104073 3 16845279536693898443
59521660 218 18260829294243544390
6086070 43 17826497891482738100
9962374 69 18341322311283249482

> <PUBCHEM_SHAPE_MULTIPOLES>
828.06
21.87
3.41
2.33
4.88
0.4
0.24
-2.36
8.17
9.49
0.56
-3.23
-0.12
-4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1729.001

> <PUBCHEM_SHAPE_VOLUME>
472.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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      -2.844   4.739  -5.664  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.248   4.040  -4.358  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.804   5.100  -3.397  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.370   4.461  -2.141  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.387   3.544  -1.379  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.296   2.732  -0.442  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.762   1.622  -0.647  0.00  0.00           O+0
HETATM    8  O   UNK     0      -4.665   3.400   0.671  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.364   4.372  -0.575  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.459   3.494   0.292  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.759   2.310  -0.441  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.510   2.893  -1.139  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.620   1.702  -1.571  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.517   0.391  -1.881  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.595  -0.603  -1.238  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.344  -0.018  -0.156  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.131  -1.108   0.699  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.182  -2.084   1.440  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.003  -1.955  -0.277  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.055  -2.819   0.413  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.971  -1.999   1.321  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.893  -2.900   1.932  0.00  0.00           O+0
HETATM   23  S   UNK     0       6.455  -2.865   1.489  0.00  0.00           S+0
HETATM   24  O   UNK     0       7.103  -4.026   2.051  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.966  -1.526   1.703  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.395  -3.133  -0.095  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.192  -1.187   2.407  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.620  -2.110   3.505  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.220  -0.265   3.141  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.833   0.621   2.218  0.00  0.00           O+0
HETATM   31  S   UNK     0       6.013   1.604   2.749  0.00  0.00           S+0
HETATM   32  O   UNK     0       6.547   2.300   1.601  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.528   2.309   3.914  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.145   0.566   3.233  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.094  -0.325   1.669  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.289   0.622   2.582  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.558   1.688   1.762  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.368   1.139   0.638  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.654   0.605   1.349  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.644   2.568  -2.340  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.101   3.239  -3.671  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.524   2.178  -4.627  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.054   4.163  -3.376  0.00  0.00           O+0
HETATM   44  H   UNK     0      -3.687   5.310  -6.070  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.016   5.439  -5.513  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.554   4.019  -6.434  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.058   3.340  -4.606  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.031   5.832  -3.134  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.606   5.664  -3.890  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.260   3.884  -2.432  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.742   5.252  -1.476  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.260   2.772   1.131  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.880   5.084   0.084  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.751   4.995  -1.233  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.071   3.143   1.123  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.702   4.136   0.762  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.334   3.901  -1.522  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.843   2.280  -1.985  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.365   2.999  -0.472  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.155  -0.027  -2.659  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.229  -1.396  -0.835  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.008  -1.061  -2.031  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.146   0.477  -0.723  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.069  -1.757   2.450  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.608  -3.085   1.545  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.761  -2.245   0.914  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.524  -1.289  -0.977  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.366  -2.606  -0.889  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.661  -3.317  -0.356  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.598  -3.643   0.971  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.513  -1.295   0.675  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.496  -4.098  -0.233  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.042  -2.943   3.106  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.984  -1.557   4.202  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.424  -2.561   4.100  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.740   0.310   3.939  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.995  -0.875   3.620  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.292  -0.094   2.509  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.675   0.341   1.010  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.953   1.158   3.267  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.583   0.082   3.217  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.333   2.341   1.355  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.017   2.321   2.450  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.442  -0.221   2.026  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.420   0.256   0.652  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.123   1.362   1.985  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.416   1.870  -2.705  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.660   1.671  -4.185  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.134   2.627  -5.546  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.275   1.431  -4.900  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.563   4.353  -4.193  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3   41    1   47                                             
CONECT    3    4    2   48   49                                             
CONECT    4    5    3   50   51                                             
CONECT    5    4    6    9   40                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   52                                                       
CONECT    9   10    5   53   54                                             
CONECT   10   11    9   55   56                                             
CONECT   11   38   12   13   10                                             
CONECT   12   11   57   58   59                                             
CONECT   13   14   11   40                                                  
CONECT   14   13   15   60                                                  
CONECT   15   16   14   61   62                                             
CONECT   16   15   17   38   63                                             
CONECT   17   19   35   18   16                                             
CONECT   18   17   64   65   66                                             
CONECT   19   17   20   67   68                                             
CONECT   20   21   19   69   70                                             
CONECT   21   22   20   27   71                                             
CONECT   22   21   23                                                       
CONECT   23   22   26   24   25                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   72                                                       
CONECT   27   35   28   29   21                                             
CONECT   28   27   73   74   75                                             
CONECT   29   27   30   76   77                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   78                                                       
CONECT   35   27   17   36   79                                             
CONECT   36   35   37   80   81                                             
CONECT   37   36   38   82   83                                             
CONECT   38   39   11   37   16                                             
CONECT   39   38   84   85   86                                             
CONECT   40   41   13    5   87                                             
CONECT   41   40    2   42   43                                             
CONECT   42   41   88   89   90                                             
CONECT   43   41   91                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   26                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
CONECT   84   39                                                            
CONECT   85   39                                                            
CONECT   86   39                                                            
CONECT   87   40                                                            
CONECT   88   42                                                            
CONECT   89   42                                                            
CONECT   90   42                                                            
CONECT   91   43                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  190    0
END

24763320
  -OEChem-06202109033D

91 95  0     1  0  0  0  0  0999 V2000
    5.7773   -2.9363    0.0263 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5591    2.8611   -0.9502 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6557   -1.8500    0.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0433    0.8238   -2.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6625    1.6656   -0.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0722    1.0937    2.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678   -0.9189    2.4199 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767   -3.7070    1.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126   -3.8975   -0.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9523   -2.2270   -0.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0911    2.3232   -0.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4210    4.0596   -0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541    2.8976   -2.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    0.5306    0.9115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1474   -0.6331    0.1210 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4079   -0.8850    0.3818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2967    0.8467    0.1801 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1430    0.4978    0.3386 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0563    1.7848    0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883   -0.4561   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211    0.4446    0.3987 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5069    1.5015    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6190   -0.4370   -0.2672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0125   -1.9077    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -1.7887   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313    1.8282    1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444    0.6545    0.5822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5861    1.9929    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112    0.1205    2.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784   -0.7934   -0.3758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4745   -1.6580   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751   -1.6397    1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551   -0.4780   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2822   -1.3283   -1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    1.5251   -1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7901    0.9133    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6677   -0.8944   -1.7229 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2586    1.7094   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844    0.5077    1.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4273   -0.3453   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4626    0.1640    2.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659   -1.4440   -2.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4295   -0.5207   -3.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663   -0.3138   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131    0.9016   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504    2.5451    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964    2.2519   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658    1.1537    2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444    2.4555    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520   -1.4111    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784   -2.6164   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167   -2.4174    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385   -1.8494   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711   -2.8229   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569    1.5075    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574    2.8177    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6150    2.4727   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0707    2.7107    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -0.6014    2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403   -0.3200    2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    0.9887    3.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756   -0.5058   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679   -2.5612   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940   -1.0068    2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798   -2.0635    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094   -2.4949    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045   -2.1597   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721   -0.5425   -2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127    2.5085   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198    1.7181   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796    0.9214   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7971    1.6907   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4421    1.2983    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7152   -1.9898   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9408    1.7215   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091    2.6321    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743    1.4720    2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -0.2676    2.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    0.3741    1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4486   -1.1193    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4773   -0.1457   -0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263   -1.1195   -2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811   -2.4658   -2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736   -1.4681   -3.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5258    0.5645   -3.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4416   -0.9404   -2.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9371   -0.9151   -3.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998    0.7572   -3.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1584    0.7949    3.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8579   -4.4137    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874    2.9213   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 30  1  0  0  0  0
  4 33  1  0  0  0  0
  4 88  1  0  0  0  0
  5 38  1  0  0  0  0
  6 41  1  0  0  0  0
  6 89  1  0  0  0  0
  7 41  2  0  0  0  0
  8 90  1  0  0  0  0
 11 91  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 26  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  2  0  0  0  0
 21 30  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 27  1  0  0  0  0
 23 33  1  0  0  0  0
 23 50  1  0  0  0  0
 24 31  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 34  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 36  1  0  0  0  0
 27 41  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 34  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 37  1  0  0  0  0
 33 42  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 36 40  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 37 40  1  0  0  0  0
 37 43  1  0  0  0  0
 37 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
 42 82  1  0  0  0  0
 42 83  1  0  0  0  0
 42 84  1  0  0  0  0
 43 85  1  0  0  0  0
 43 86  1  0  0  0  0
 43 87  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24763320

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.67
10 -0.65
11 -0.68
12 -0.65
13 -0.65
17 0.14
2 1.67
20 -0.28
23 0.14
24 0.14
27 0.06
3 -0.46
30 0.28
31 -0.29
33 0.28
38 0.28
4 -0.68
41 0.66
5 -0.46
6 -0.65
63 0.15
7 -0.57
8 -0.68
88 0.4
89 0.5
9 -0.65
90 0.5
91 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 6 7 41 anion
4 1 8 9 10 anion
4 2 11 12 13 anion
6 14 15 16 18 19 22 rings
6 14 15 17 20 24 31 rings
6 16 18 21 25 30 34 rings
6 17 20 23 26 27 28 rings
6 23 27 33 36 37 40 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0179DBB800000001

> <PUBCHEM_MMFF94_ENERGY>
177.0275

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.591

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18410289203403623718
10677351 27 17560814233619373423
10906281 52 18059309715518158442
11135926 11 18411422851790118692
12107698 1 18338234847913337890
12166972 35 18272366426381995898
12236239 1 17632571652830125169
13540713 5 17986968366561610408
13782708 43 18188213083041208346
13811026 1 17312819394310807093
14068700 675 17418088806507155433
14118638 360 18411141333563548320
14856354 85 16272211912414231733
15021287 119 18341618062329611105
15064986 266 18408891720394112281
15082195 135 18340480183838536276
15183329 4 17989489632079867397
15276724 80 18411135831510125453
15361156 5 18202290212543257569
1577012 14 18130792252427409321
15799311 1 17704075083853678255
20105231 36 16988287594592805223
21033648 29 16153422852800712135
21814621 53 17095522859636490721
23081809 10 18059857259587139979
23522609 53 17844833471356748161
23569943 247 18197773298380918571
249057 25 18130792205135101832
25269216 80 16916792946049463069
3004659 81 18342737373925667082
397830 11 17604159232126757251
4149490 64 18260551147523941826
44249763 50 15936402365019129511
44880568 143 17968647229835456365
4516262 110 18335135458248518780
504579 68 18059575827544661660
5104073 3 16845279536693898443
59521660 218 18260829294243544390
6086070 43 17826497891482738100
9962374 69 18341322311283249482

> <PUBCHEM_SHAPE_MULTIPOLES>
828.06
21.87
3.41
2.33
4.88
0.4
0.24
-2.36
8.17
9.49
0.56
-3.23
-0.12
-4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1729.001

> <PUBCHEM_SHAPE_VOLUME>
472.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

View in JSmol

Synonyms

Value	Source
(1R,2R,4AS,6as,6BR,8ar,9R,10S,12ar,12BR,14BS)-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-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-carboxylate	Generator
(1R,2R,4AS,6as,6BR,8ar,9R,10S,12ar,12BR,14BS)-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-10-(sulphooxy)-9-[(sulphooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator
(1R,2R,4AS,6as,6BR,8ar,9R,10S,12ar,12BR,14BS)-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-10-(sulphooxy)-9-[(sulphooxy)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	Generator

Chemical Formula

C₃₀H₄₈O₁₁S₂

Average Mass

648.8200 Da

Monoisotopic Mass

648.26380 Da

IUPAC Name

Traditional Name

(1R,2R,4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-2,3,4,5,6,7,8,8a,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@@]([H])(C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(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@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C30H48O11S2/c1-18-9-14-30(24(31)32)16-15-27(4)19(23(30)29(18,6)33)7-8-21-25(2)12-11-22(41-43(37,38)39)26(3,17-40-42(34,35)36)20(25)10-13-28(21,27)5/h7,18,20-23,33H,8-17H2,1-6H3,(H,31,32)(H,34,35,36)(H,37,38,39)/t18-,20-,21-,22+,23-,25+,26+,27-,28-,29-,30+/m1/s1

InChI Key

MTKZUZLNWKINMV-LTFXOGOQSA-N

Spectra

Spectrum Type	Description	Depositor ID	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Melissa officinalis L.		Mencherini, T., et al, J. Nat. Prod. 70, 1889 (2007)

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	-0.04	ALOGPS
logP	1.07	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-3	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	6	ChemAxon
Refractivity	157.06 m³·mol⁻¹	ChemAxon
Polarizability	66.51 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

24763320

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
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 3beta,19alpha,23-trihydroxyurs-12-en-28-oic acid+ (NP0033381)

MOL for NP0033381 (3,23-disulfate ester of 3beta,19alpha,23-trihydroxyurs-12-en-28-oic acid+)

SDF for NP0033381 (3,23-disulfate ester of 3beta,19alpha,23-trihydroxyurs-12-en-28-oic acid+)

3D-SDF for NP0033381 (3,23-disulfate ester of 3beta,19alpha,23-trihydroxyurs-12-en-28-oic acid+)

PDB for NP0033381 (3,23-disulfate ester of 3beta,19alpha,23-trihydroxyurs-12-en-28-oic acid+)

SMILES for NP0033381 (3,23-disulfate ester of 3beta,19alpha,23-trihydroxyurs-12-en-28-oic acid+)

INCHI for NP0033381 (3,23-disulfate ester of 3beta,19alpha,23-trihydroxyurs-12-en-28-oic acid+)

Structure for NP0033381 (3,23-disulfate ester of 3beta,19alpha,23-trihydroxyurs-12-en-28-oic acid+)

3D Structure for NP0033381 (3,23-disulfate ester of 3beta,19alpha,23-trihydroxyurs-12-en-28-oic acid+)