NP-MRD: Showing NP-Card for (1r,2s,8r,27r,39r)-1,2,14,15,16,19,20,21,29,35,36-undecahydroxy-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12,14,16,18(23),19,21,33,35,37-decaene-3,6,11,24,32-pentone (NP0173397)

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Record Information

Version

2.0

Created at

2022-09-03 10:31:31 UTC

Updated at

2022-09-03 10:31:31 UTC

NP-MRD ID

NP0173397

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,8r,27r,39r)-1,2,14,15,16,19,20,21,29,35,36-undecahydroxy-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12,14,16,18(23),19,21,33,35,37-decaene-3,6,11,24,32-pentone

Description

Acetonylgeraniin belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. (1r,2s,8r,27r,39r)-1,2,14,15,16,19,20,21,29,35,36-undecahydroxy-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12,14,16,18(23),19,21,33,35,37-decaene-3,6,11,24,32-pentone is found in Dimocarpus longan. Based on a literature review very few articles have been published on Acetonylgeraniin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032212312D          

 60 67  0  0  1  0            999 V2000
    2.5792   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720    0.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    0.0743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2925   -0.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685   -0.1733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793    1.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    0.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618   -0.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863   -0.6197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0465   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    0.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0855    2.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6115   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 19 27  1  0  0  0  0
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 33 35  2  0  0  0  0
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 55 60  1  0  0  0  0
M  END

     RDKit          3D

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  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 54  1  0
 54 53  1  0
 53 52  2  0
 52 57  1  0
 57 55  1  0
 55 56  1  1
 52 50  1  0
 50 51  1  0
 50 48  2  0
 48 49  1  0
 48 47  1  0
 47 46  2  0
 46 44  1  0
 44 45  2  0
 44 43  1  0
 43 42  1  0
 42 58  1  0
 58 59  1  0
 58 60  1  0
 60 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 28  2  0
 28 26  1  0
 26 27  1  0
 26 24  2  0
 24 25  1  0
 24 22  1  0
 22 23  1  0
 22 21  2  0
 28 29  1  0
 29 36  2  0
 36 37  1  0
 36 34  1  0
 34 35  1  0
 34 32  2  0
 32 33  1  0
 32 31  1  0
 31 30  2  0
 30 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 14  1  0
 14 13  1  0
 13 11  1  0
 11 12  2  0
 55  5  1  0
 41 42  1  0
 11 10  1  0
 55 54  1  0
 14 15  1  0
 46 53  1  0
 21 20  1  0
 30 29  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  4 64  1  0
  4 65  1  0
  6 66  1  0
  9 67  1  0
 54 85  1  1
 56 86  1  0
 51 84  1  0
 49 83  1  0
 47 82  1  0
 42 81  1  1
 58 87  1  1
 59 88  1  0
 15 69  1  1
 16 70  1  0
 16 71  1  0
 27 75  1  0
 25 74  1  0
 23 73  1  0
 21 72  1  0
 37 79  1  0
 35 78  1  0
 33 77  1  0
 31 76  1  0
 41 80  1  1
 14 68  1  6
M  END


  Mrv1652309032212312D          

 60 67  0  0  1  0            999 V2000
    2.5792   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720    0.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    0.0743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2925   -0.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685   -0.1733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793    1.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    0.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618   -0.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863   -0.6197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0465   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    0.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855    2.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    2.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615    3.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    3.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180    4.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993    3.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    4.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892    2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692    2.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653    2.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528    1.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9567    0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805    1.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3472    1.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256    2.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766    2.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684    3.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696   -0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761   -0.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -1.4363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1378   -1.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786   -2.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -0.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    0.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700    0.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    2.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671    1.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717    0.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -0.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185    1.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150    1.3031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3450    0.4687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5213   -0.2842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947    0.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 14 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 15 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 49 56  1  0  0  0  0
 57 56  1  6  0  0  0
 10 57  1  0  0  0  0
 57 58  1  0  0  0  0
  5 58  1  0  0  0  0
 58 59  1  1  0  0  0
 58 60  1  0  0  0  0
 55 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0173397

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C[C@]1(O)C(=O)C=C2[C@H]3C4=C(O[C@@]13O)C(O)=C(O)C=C4C(=O)OC1C(O)O[C@@H]3COC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(O)C(O)=C(O)C=C4C(=O)OC1[C@@H]3OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H28O23/c1-8(38)6-36(53)17(42)5-12-21-20-11(4-15(41)24(45)28(20)60-37(21,36)54)33(50)59-30-29-27(57-34(12)51)16(56-35(30)52)7-55-31(48)9-2-13(39)22(43)25(46)18(9)19-10(32(49)58-29)3-14(40)23(44)26(19)47/h2-5,16,21,27,29-30,35,39-41,43-47,52-54H,6-7H2,1H3/t16-,21+,27-,29?,30?,35?,36+,37-/m1/s1

> <INCHI_KEY>
RKXSVNYKNHDXQX-NINIKFPCSA-N

> <FORMULA>
C37H28O23

> <MOLECULAR_WEIGHT>
840.608

> <EXACT_MASS>
840.102137162

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
75.25897092220663

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,8R,27R,39R)-1,2,14,15,16,19,20,21,29,35,36-undecahydroxy-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0^{5,39}.0^{8,27}.0^{9,30}.0^{12,17}.0^{18,23}.0^{33,38}]tetraconta-4,12,14,16,18(23),19,21,33,35,37-decaene-3,6,11,24,32-pentone

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
0.7747053659999987

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.679808991628627

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.111140698177269

> <JCHEM_PKA_STRONGEST_BASIC>
-5.551332904111441

> <JCHEM_POLAR_SURFACE_AREA>
380.33000000000004

> <JCHEM_REFRACTIVITY>
187.549

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,8R,27R,39R)-1,2,14,15,16,19,20,21,29,35,36-undecahydroxy-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0^{5,39}.0^{8,27}.0^{9,30}.0^{12,17}.0^{18,23}.0^{33,38}]tetraconta-4,12,14,16,18(23),19,21,33,35,37-decaene-3,6,11,24,32-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       4.814  -2.825   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.113  -1.072   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.614   0.606   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.527  -1.631   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.967   0.139   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.546  -1.282   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.505   0.804   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.795  -0.323   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.508   2.329   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.104   2.906   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.426   1.302   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.081   0.332   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.915  -0.411   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.468  -1.157   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.087  -0.261   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.044   1.666   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.806   3.474   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.160   4.808   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.336   4.334   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.795   5.776   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.773   6.966   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.274   8.498   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.292   6.713   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.041   8.143   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.833   5.272   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.289   5.396   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.855   4.082   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.325   2.965   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.867   1.523   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.386   1.271   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.364   2.461   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.981   2.288   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.822   3.902   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.381   4.529   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.303   4.154   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.034   5.948   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.717  -0.273   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.410  -0.655   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.809  -1.680   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.365  -2.547   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.678  -2.681   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.257  -3.407   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.141  -2.668   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.387  -3.748   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.336  -1.068   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.489   0.322   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.752   2.229   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.611   1.625   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.282   3.895   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.822   4.036   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.533   2.671   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.099   3.205   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.680   1.350   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.685  -0.024   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -1.967   1.496   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.155   2.829   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.588   2.432   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.644   0.875   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       0.973  -0.531   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -0.923   0.419   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   58                                             
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   57                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   41                                                  
CONECT   15   14   16   45                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   19   28                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28   36                                                  
CONECT   36   35                                                            
CONECT   37   29   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   14   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   15   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   56                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   60                                                  
CONECT   56   55   49   57                                                  
CONECT   57   56   10   58                                                  
CONECT   58   57    5   59   60                                             
CONECT   59   58                                                            
CONECT   60   58   55                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  134    0
END

View in JSmol

Synonyms

Value	Source
Acetonyl-geraniin	MeSH

Chemical Formula

C₃₇H₂₈O₂₃

Average Mass

840.6080 Da

Monoisotopic Mass

840.10214 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)C[C@]1(O)C(=O)C=C2[C@H]3C4=C(O[C@@]13O)C(O)=C(O)C=C4C(=O)OC1C(O)O[C@@H]3COC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(O)C(O)=C(O)C=C4C(=O)OC1[C@@H]3OC2=O

InChI Identifier

InChI=1S/C37H28O23/c1-8(38)6-36(53)17(42)5-12-21-20-11(4-15(41)24(45)28(20)60-37(21,36)54)33(50)59-30-29-27(57-34(12)51)16(56-35(30)52)7-55-31(48)9-2-13(39)22(43)25(46)18(9)19-10(32(49)58-29)3-14(40)23(44)26(19)47/h2-5,16,21,27,29-30,35,39-41,43-47,52-54H,6-7H2,1H3/t16-,21+,27-,29?,30?,35?,36+,37-/m1/s1

InChI Key

RKXSVNYKNHDXQX-NINIKFPCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dimocarpus longan	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Saccharolipid
Macrolide
Gallic acid or derivatives
Dihydroxybenzoic acid
Coumaran
Cyclohexenone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Beta-hydroxy ketone
Benzenoid
Oxane
Monosaccharide
Acyloin
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Cyclic ketone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.87	ALOGPS
logS	-2.2	ALOGPS

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

101670867

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,8r,27r,39r)-1,2,14,15,16,19,20,21,29,35,36-undecahydroxy-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12,14,16,18(23),19,21,33,35,37-decaene-3,6,11,24,32-pentone (NP0173397)

MOL for NP0173397 ((1r,2s,8r,27r,39r)-1,2,14,15,16,19,20,21,29,35,36-undecahydroxy-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12,14,16,18(23),19,21,33,35,37-decaene-3,6,11,24,32-pentone)

3D MOL for NP0173397 ((1r,2s,8r,27r,39r)-1,2,14,15,16,19,20,21,29,35,36-undecahydroxy-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12,14,16,18(23),19,21,33,35,37-decaene-3,6,11,24,32-pentone)

3D SDF for NP0173397 ((1r,2s,8r,27r,39r)-1,2,14,15,16,19,20,21,29,35,36-undecahydroxy-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12,14,16,18(23),19,21,33,35,37-decaene-3,6,11,24,32-pentone)

3D-SDF for NP0173397 ((1r,2s,8r,27r,39r)-1,2,14,15,16,19,20,21,29,35,36-undecahydroxy-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12,14,16,18(23),19,21,33,35,37-decaene-3,6,11,24,32-pentone)

PDB for NP0173397 ((1r,2s,8r,27r,39r)-1,2,14,15,16,19,20,21,29,35,36-undecahydroxy-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12,14,16,18(23),19,21,33,35,37-decaene-3,6,11,24,32-pentone)

3D PDB for NP0173397 ((1r,2s,8r,27r,39r)-1,2,14,15,16,19,20,21,29,35,36-undecahydroxy-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12,14,16,18(23),19,21,33,35,37-decaene-3,6,11,24,32-pentone)

SMILES for NP0173397 ((1r,2s,8r,27r,39r)-1,2,14,15,16,19,20,21,29,35,36-undecahydroxy-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12,14,16,18(23),19,21,33,35,37-decaene-3,6,11,24,32-pentone)

INCHI for NP0173397 ((1r,2s,8r,27r,39r)-1,2,14,15,16,19,20,21,29,35,36-undecahydroxy-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12,14,16,18(23),19,21,33,35,37-decaene-3,6,11,24,32-pentone)

Structure for NP0173397 ((1r,2s,8r,27r,39r)-1,2,14,15,16,19,20,21,29,35,36-undecahydroxy-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12,14,16,18(23),19,21,33,35,37-decaene-3,6,11,24,32-pentone)

3D Structure for NP0173397 ((1r,2s,8r,27r,39r)-1,2,14,15,16,19,20,21,29,35,36-undecahydroxy-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12,14,16,18(23),19,21,33,35,37-decaene-3,6,11,24,32-pentone)