NP-MRD: Showing NP-Card for khekadaengoside K (NP0028962)

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Record Information

Version

2.0

Created at

2021-06-19 20:42:36 UTC

Updated at

2021-06-29 23:56:03 UTC

NP-MRD ID

NP0028962

Secondary Accession Numbers

None

Natural Product Identification

Common Name

khekadaengoside K

Provided By

JEOL Database JEOL Logo

Description

khekadaengoside K is found in Citrullus colocynthis and Trichosanthes tricuspidata. khekadaengoside K was first documented in 2002 (Kanchanapoom, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122423D          

 82 86  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -1.9696   -0.5358    4.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888   -2.1578    3.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1844   -1.3236    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916   -0.9752   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331   -2.4198    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    1.4784    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    2.3255    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    1.4060    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   -1.4214   -2.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -0.6202   -3.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469   -0.7948   -2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8604   -0.2232   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7018   -1.7468   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 56  1  6
 34 10  1  0
 27 28  1  0
 25 26  1  0
 34 36  1  0
 10  8  1  0
 39 38  1  0
 38 36  1  0
 21 22  1  0
 39  8  1  0
 16 29  1  0
 23 25  1  0
 25 27  1  0
  8  7  1  0
  7  5  1  0
  4 39  1  0
 27 18  1  0
 39 40  1  1
 18 19  1  0
 31 32  1  1
 16 15  2  0
  8  9  1  6
 29 31  1  0
 31 33  1  0
 31 13  1  0
 34 35  1  1
 14 15  1  0
 10 52  1  1
 16 17  1  0
 14 13  1  0
 29 30  2  0
 19 20  1  0
 36 37  2  0
  4  5  1  0
 20 23  1  0
 14 34  1  0
 13 12  2  0
  4  2  1  0
  5  6  1  0
 12 11  1  0
  2  3  2  0
 10 11  1  0
  2  1  1  0
 18 17  1  0
  4 44  1  6
 23 24  1  0
 20 21  1  0
 28 68  1  0
 24 64  1  0
 23 63  1  6
 18 58  1  1
 21 60  1  0
 21 61  1  0
 20 59  1  1
 27 67  1  6
 25 65  1  1
 26 66  1  0
 22 62  1  0
 15 57  1  0
 12 55  1  0
 11 53  1  0
 11 54  1  0
 38 78  1  0
 38 79  1  0
  7 47  1  0
  7 48  1  0
 40 80  1  0
 40 81  1  0
 40 82  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
  5 45  1  6
  6 46  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END


  Mrv1652306192122423D          

 82 86  0  0  0  0            999 V2000
    3.8941   -4.6418   -4.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -3.3044   -4.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -2.3042   -4.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -3.2700   -2.6768 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3936   -4.0948   -1.5776 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8992   -5.4275   -1.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771   -3.4085   -0.2229 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0083   -2.3389   -0.5637 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6441   -3.0970   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.0945    0.3787 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6239   -1.4069    1.8442 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1835   -1.2474    2.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -0.6535    1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -0.0099    0.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1534    1.3045   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203    1.7695    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039    2.9983    0.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    3.9651    1.4974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3353    4.8276    0.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    5.8747    1.8086 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2042    6.6525    1.1139 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2689    5.7560    0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023    6.7798    2.1554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7211    7.8048    3.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121    5.9361    2.7819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3606    6.7690    3.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876    4.7499    1.8939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5451    3.9652    2.6275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    0.9100    1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042    1.4057    2.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440   -0.5671    1.8761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5336   -1.0938    3.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315   -1.3655    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    0.1217   -0.1748 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7115    1.4021    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007    0.2854   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    1.3943   -2.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590   -0.9519   -2.5935 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5007   -1.8902   -1.9906 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8741   -1.1312   -1.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -5.3679   -4.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2309   -4.5431   -5.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352   -4.9862   -3.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974   -3.7062   -2.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4776   -4.1414   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270   -5.9108   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -2.9337    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342   -4.1214    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -2.5321   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767   -4.0472   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   -3.3691    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -0.7644    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468   -2.4210    2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982   -0.7400    2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651   -1.6802    3.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386   -0.6521   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655    1.9324   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880    3.4823    2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    5.4112    2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    7.4391    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447    7.1027    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540    5.0395    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860    7.2744    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    8.2031    3.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032    5.5854    3.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0830    6.1438    3.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074    5.1044    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3541    3.0130    2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5950   -0.9885    3.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696   -0.5358    4.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888   -2.1578    3.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1844   -1.3236    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916   -0.9752   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331   -2.4198    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    1.4784    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    2.3255    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    1.4060    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   -1.4214   -2.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -0.6202   -3.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469   -0.7948   -2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8604   -0.2232   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7018   -1.7468   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 56  1  6  0  0  0
 34 10  1  0  0  0  0
 27 28  1  0  0  0  0
 25 26  1  0  0  0  0
 34 36  1  0  0  0  0
 10  8  1  0  0  0  0
 39 38  1  0  0  0  0
 38 36  1  0  0  0  0
 21 22  1  0  0  0  0
 39  8  1  0  0  0  0
 16 29  1  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
  8  7  1  0  0  0  0
  7  5  1  0  0  0  0
  4 39  1  0  0  0  0
 27 18  1  0  0  0  0
 39 40  1  1  0  0  0
 18 19  1  0  0  0  0
 31 32  1  1  0  0  0
 16 15  2  0  0  0  0
  8  9  1  6  0  0  0
 29 31  1  0  0  0  0
 31 33  1  0  0  0  0
 31 13  1  0  0  0  0
 34 35  1  1  0  0  0
 14 15  1  0  0  0  0
 10 52  1  1  0  0  0
 16 17  1  0  0  0  0
 14 13  1  0  0  0  0
 29 30  2  0  0  0  0
 19 20  1  0  0  0  0
 36 37  2  0  0  0  0
  4  5  1  0  0  0  0
 20 23  1  0  0  0  0
 14 34  1  0  0  0  0
 13 12  2  0  0  0  0
  4  2  1  0  0  0  0
  5  6  1  0  0  0  0
 12 11  1  0  0  0  0
  2  3  2  0  0  0  0
 10 11  1  0  0  0  0
  2  1  1  0  0  0  0
 18 17  1  0  0  0  0
  4 44  1  6  0  0  0
 23 24  1  0  0  0  0
 20 21  1  0  0  0  0
 28 68  1  0  0  0  0
 24 64  1  0  0  0  0
 23 63  1  6  0  0  0
 18 58  1  1  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 20 59  1  1  0  0  0
 27 67  1  6  0  0  0
 25 65  1  1  0  0  0
 26 66  1  0  0  0  0
 22 62  1  0  0  0  0
 15 57  1  0  0  0  0
 12 55  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
  5 45  1  6  0  0  0
  6 46  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028962

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC2=C([H])[C@]3([H])C(=C([H])C([H])([H])[C@@]4([H])[C@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C(=O)C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C(=O)[C@@]34C([H])([H])[H])C(C2=O)(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O10/c1-13(32)21-16(33)10-28(4)19-8-7-14-15(30(19,6)20(34)11-29(21,28)5)9-17(25(38)27(14,2)3)39-26-24(37)23(36)22(35)18(12-31)40-26/h7,9,15-16,18-19,21-24,26,31,33,35-37H,8,10-12H2,1-6H3/t15-,16-,18+,19+,21+,22+,23-,24+,26+,28+,29-,30+/m1/s1

> <INCHI_KEY>
ZRNZYSQTUUUEOQ-OXVHJRQOSA-N

> <FORMULA>
C30H42O10

> <MOLECULAR_WEIGHT>
562.656

> <EXACT_MASS>
562.277797552

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.57135204904125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,10S,11S,13R,14R,15R)-14-acetyl-13-hydroxy-1,6,6,11,15-pentamethyl-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,7-diene-5,17-dione

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
0.4678435746666672

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.185059661331536

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.198738411718288

> <JCHEM_PKA_STRONGEST_BASIC>
-2.912147828194578

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
143.9619

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,10S,11S,13R,14R,15R)-14-acetyl-13-hydroxy-1,6,6,11,15-pentamethyl-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,7-diene-5,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    3.8941   -4.6418   -4.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -3.3044   -4.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -2.3042   -4.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -3.2700   -2.6768 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3936   -4.0948   -1.5776 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8992   -5.4275   -1.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771   -3.4085   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083   -2.3389   -0.5637 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6441   -3.0970   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.0945    0.3787 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6239   -1.4069    1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835   -1.2474    2.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -0.6535    1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -0.0099    0.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1534    1.3045   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203    1.7695    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039    2.9983    0.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    3.9651    1.4974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3353    4.8276    0.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    5.8747    1.8086 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2042    6.6525    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689    5.7560    0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023    6.7798    2.1554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7211    7.8048    3.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121    5.9361    2.7819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3606    6.7690    3.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876    4.7499    1.8939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5451    3.9652    2.6275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    0.9100    1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042    1.4057    2.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440   -0.5671    1.8761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5336   -1.0938    3.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315   -1.3655    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    0.1217   -0.1748 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7115    1.4021    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007    0.2854   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    1.3943   -2.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590   -0.9519   -2.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.8902   -1.9906 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8741   -1.1312   -1.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -5.3679   -4.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2309   -4.5431   -5.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352   -4.9862   -3.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974   -3.7062   -2.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4776   -4.1414   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270   -5.9108   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -2.9337    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342   -4.1214    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -2.5321   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767   -4.0472   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   -3.3691    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -0.7644    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468   -2.4210    2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982   -0.7400    2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651   -1.6802    3.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386   -0.6521   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655    1.9324   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880    3.4823    2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    5.4112    2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    7.4391    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447    7.1027    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540    5.0395    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860    7.2744    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    8.2031    3.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032    5.5854    3.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0830    6.1438    3.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074    5.1044    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3541    3.0130    2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5950   -0.9885    3.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696   -0.5358    4.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888   -2.1578    3.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1844   -1.3236    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916   -0.9752   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331   -2.4198    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    1.4784    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    2.3255    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    1.4060    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   -1.4214   -2.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -0.6202   -3.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469   -0.7948   -2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8604   -0.2232   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7018   -1.7468   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 56  1  6
 34 10  1  0
 27 28  1  0
 25 26  1  0
 34 36  1  0
 10  8  1  0
 39 38  1  0
 38 36  1  0
 21 22  1  0
 39  8  1  0
 16 29  1  0
 23 25  1  0
 25 27  1  0
  8  7  1  0
  7  5  1  0
  4 39  1  0
 27 18  1  0
 39 40  1  1
 18 19  1  0
 31 32  1  1
 16 15  2  0
  8  9  1  6
 29 31  1  0
 31 33  1  0
 31 13  1  0
 34 35  1  1
 14 15  1  0
 10 52  1  1
 16 17  1  0
 14 13  1  0
 29 30  2  0
 19 20  1  0
 36 37  2  0
  4  5  1  0
 20 23  1  0
 14 34  1  0
 13 12  2  0
  4  2  1  0
  5  6  1  0
 12 11  1  0
  2  3  2  0
 10 11  1  0
  2  1  1  0
 18 17  1  0
  4 44  1  6
 23 24  1  0
 20 21  1  0
 28 68  1  0
 24 64  1  0
 23 63  1  6
 18 58  1  1
 21 60  1  0
 21 61  1  0
 20 59  1  1
 27 67  1  6
 25 65  1  1
 26 66  1  0
 22 62  1  0
 15 57  1  0
 12 55  1  0
 11 53  1  0
 11 54  1  0
 38 78  1  0
 38 79  1  0
  7 47  1  0
  7 48  1  0
 40 80  1  0
 40 81  1  0
 40 82  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
  5 45  1  6
  6 46  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.894  -4.642  -4.518  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.404  -3.304  -4.020  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.513  -2.304  -4.730  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.678  -3.270  -2.677  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.394  -4.095  -1.578  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.899  -5.428  -1.589  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.077  -3.409  -0.223  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.008  -2.339  -0.564  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.644  -3.097  -0.552  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.975  -1.095   0.379  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.624  -1.407   1.844  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.184  -1.247   2.209  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.761  -0.654   1.454  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.414  -0.010   0.106  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.153   1.305  -0.063  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.120   1.770   0.736  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.704   2.998   0.504  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.319   3.965   1.497  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.335   4.828   0.915  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.917   5.875   1.809  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.204   6.652   1.114  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.269   5.756   0.783  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.102   6.780   2.155  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.721   7.805   3.074  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.212   5.936   2.782  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.361   6.769   3.012  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.588   4.750   1.894  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.545   3.965   2.628  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.674   0.910   1.827  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.504   1.406   2.593  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.244  -0.567   1.876  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.534  -1.094   3.300  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.131  -1.365   0.901  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.134   0.122  -0.175  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.712   1.402   0.501  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.301   0.285  -1.714  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.214   1.394  -2.249  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.459  -0.952  -2.594  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.501  -1.890  -1.991  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.874  -1.131  -1.984  0.00  0.00           C+0
HETATM   41  H   UNK     0       3.078  -5.368  -4.489  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.231  -4.543  -5.554  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.735  -4.986  -3.913  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.697  -3.706  -2.908  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.478  -4.141  -1.729  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.327  -5.911  -0.859  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.984  -2.934   0.169  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.734  -4.121   0.535  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.172  -2.532  -0.997  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.677  -4.047  -1.093  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.351  -3.369   0.467  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.021  -0.764   0.441  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.947  -2.421   2.105  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.198  -0.740   2.501  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.065  -1.680   3.175  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.839  -0.652  -0.672  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.866   1.932  -0.906  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.888   3.482   2.386  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.497   5.411   2.711  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.609   7.439   1.757  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.145   7.103   0.179  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.854   5.040   0.264  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.486   7.274   1.254  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.563   8.203   3.377  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.903   5.585   3.775  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.083   6.144   3.231  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.107   5.104   0.996  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.354   3.013   2.468  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.595  -0.989   3.556  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.970  -0.536   4.057  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.289  -2.158   3.395  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.184  -1.324   1.205  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.092  -0.975  -0.121  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.833  -2.420   0.869  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.792   1.478   0.331  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.281   2.325   0.100  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.540   1.406   1.583  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.480  -1.421  -2.720  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.775  -0.620  -3.590  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.147  -0.795  -2.989  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.860  -0.223  -1.376  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.702  -1.747  -1.621  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4   39    5    2   44                                             
CONECT    5    7    4    6   45                                             
CONECT    6    5   46                                                       
CONECT    7    8    5   47   48                                             
CONECT    8   10   39    7    9                                             
CONECT    9    8   49   50   51                                             
CONECT   10   34    8   52   11                                             
CONECT   11   12   10   53   54                                             
CONECT   12   13   11   55                                                  
CONECT   13   31   14   12                                                  
CONECT   14   56   15   13   34                                             
CONECT   15   16   14   57                                                  
CONECT   16   29   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   27   19   17   58                                             
CONECT   19   18   20                                                       
CONECT   20   19   23   21   59                                             
CONECT   21   22   20   60   61                                             
CONECT   22   21   62                                                       
CONECT   23   25   20   24   63                                             
CONECT   24   23   64                                                       
CONECT   25   26   23   27   65                                             
CONECT   26   25   66                                                       
CONECT   27   28   25   18   67                                             
CONECT   28   27   68                                                       
CONECT   29   16   31   30                                                  
CONECT   30   29                                                            
CONECT   31   32   29   33   13                                             
CONECT   32   31   69   70   71                                             
CONECT   33   31   72   73   74                                             
CONECT   34   10   36   35   14                                             
CONECT   35   34   75   76   77                                             
CONECT   36   34   38   37                                                  
CONECT   37   36                                                            
CONECT   38   39   36   78   79                                             
CONECT   39   38    8    4   40                                             
CONECT   40   39   80   81   82                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   33                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   38                                                            
CONECT   79   38                                                            
CONECT   80   40                                                            
CONECT   81   40                                                            
CONECT   82   40                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂O₁₀

Average Mass

562.6560 Da

Monoisotopic Mass

562.27780 Da

IUPAC Name

(1R,2R,10S,11S,13R,14R,15R)-14-acetyl-13-hydroxy-1,6,6,11,15-pentamethyl-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,7-diene-5,17-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC2=C([H])[C@]3([H])C(=C([H])C([H])([H])[C@@]4([H])[C@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C(=O)C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C(=O)[C@@]34C([H])([H])[H])C(C2=O)(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C30H42O10/c1-13(32)21-16(33)10-28(4)19-8-7-14-15(30(19,6)20(34)11-29(21,28)5)9-17(25(38)27(14,2)3)39-26-24(37)23(36)22(35)18(12-31)40-26/h7,9,15-16,18-19,21-24,26,31,33,35-37H,8,10-12H2,1-6H3/t15-,16-,18+,19+,21+,22+,23-,24+,26+,28+,29-,30+/m1/s1

InChI Key

ZRNZYSQTUUUEOQ-OXVHJRQOSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Citrullus colocynthis	LOTUS Database	35616633
Trichosanthes tricuspidata	JEOL database	Kanchanapoom, T., et al, Phytochemistry 59, 215 (2002)

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	1.99	ALOGPS
logP	0.47	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	143.96 m³·mol⁻¹	ChemAxon
Polarizability	59.57 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	No	ChemAxon

External Links

Not Available

References

General References

Kanchanapoom, T., et al. (2002). Kanchanapoom, T., et al, Phytochemistry 59, 215 (2002). Phytochem..

Showing NP-Card for khekadaengoside K (NP0028962)

MOL for NP0028962 (khekadaengoside K)

3D MOL for NP0028962 (khekadaengoside K)

3D SDF for NP0028962 (khekadaengoside K)

3D-SDF for NP0028962 (khekadaengoside K)

PDB for NP0028962 (khekadaengoside K)

3D PDB for NP0028962 (khekadaengoside K)

SMILES for NP0028962 (khekadaengoside K)

INCHI for NP0028962 (khekadaengoside K)

Structure for NP0028962 (khekadaengoside K)

3D Structure for NP0028962 (khekadaengoside K)