Np mrd loader

Showing NP-Card for Hebevinoside VI (NP0048012)

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Record Information
Version2.0
Created at2022-03-17 20:49:38 UTC
Updated at2022-03-17 20:49:38 UTC
NP-MRD IDNP0048012
Secondary Accession NumbersNone
Natural Product Identification
Common NameHebevinoside VI
Description6-C-Fucosylluteolin belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. 6-C-Fucosylluteolin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 6-C-Fucosylluteolin has been detected, but not quantified in, fruits and passion fruits. Hebevinoside VI is found in Hebeloma vinosophyllum and Hebeloma vinosphyllum. This could make 6-C-fucosylluteolin a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048012 (Hebevinoside VI)


  Mrv0541 05061307562D          

 53 58  0  0  0  0            999 V2000
   -3.6137    4.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    4.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228   -0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965    5.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953    0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079    0.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4271    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145    0.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988   -0.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1756   -0.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2392    0.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -1.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904    0.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2000    1.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029    1.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    2.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626    0.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  2  0  0  0  0
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 39 35  1  0  0  0  0
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 41  8  1  0  0  0  0
 41 17  1  0  0  0  0
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 42 18  1  0  0  0  0
 43 24  1  0  0  0  0
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 46 31  1  0  0  0  0
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 50 19  1  0  0  0  0
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 51 26  1  0  0  0  0
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 52 27  1  0  0  0  0
 52 37  1  0  0  0  0
 53 28  1  0  0  0  0
 53 36  1  0  0  0  0
M  END
Download

3D MOL for NP0048012 (Hebevinoside VI)

Download
3D SDF for NP0048012 (Hebevinoside VI)

  Mrv0541 05061307562D          

 53 58  0  0  0  0            999 V2000
   -3.6137    4.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    4.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228   -0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965    5.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953    0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079    0.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4271    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145    0.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988   -0.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1756   -0.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2392    0.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -1.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904    0.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6786    2.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000    1.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029    1.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    2.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626    0.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  2  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 16  2  0  0  0  0
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 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 13  1  0  0  0  0
 29 21  1  0  0  0  0
 29 26  1  0  0  0  0
 30 25  1  0  0  0  0
 31 27  1  0  0  0  0
 32 31  1  0  0  0  0
 33 30  1  0  0  0  0
 34 32  1  0  0  0  0
 35 24  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38  4  1  0  0  0  0
 38  5  1  0  0  0  0
 38 23  1  0  0  0  0
 38 28  1  0  0  0  0
 39  6  1  0  0  0  0
 39 14  1  0  0  0  0
 39 22  1  0  0  0  0
 39 35  1  0  0  0  0
 40  7  1  0  0  0  0
 40 15  1  0  0  0  0
 40 29  1  0  0  0  0
 41  8  1  0  0  0  0
 41 17  1  0  0  0  0
 41 35  1  0  0  0  0
 41 40  1  0  0  0  0
 42 18  1  0  0  0  0
 43 24  1  0  0  0  0
 44 25  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
 49 34  1  0  0  0  0
 50 19  1  0  0  0  0
 50 36  1  0  0  0  0
 51 26  1  0  0  0  0
 51 37  1  0  0  0  0
 52 27  1  0  0  0  0
 52 37  1  0  0  0  0
 53 28  1  0  0  0  0
 53 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048012

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H68O12/c1-20(2)10-9-11-21(3)29-26(51-37-34(49)32(47)31(46)27(18-42)52-37)17-41(8)35-24(43)16-23-22(39(35,6)14-15-40(29,41)7)12-13-28(38(23,4)5)53-36-33(48)30(45)25(44)19-50-36/h10,16,21-22,24-37,42-49H,9,11-15,17-19H2,1-8H3

> <INCHI_KEY>
MPXQWAXHGMPSTR-UHFFFAOYSA-N

> <FORMULA>
C41H68O12

> <MOLECULAR_WEIGHT>
752.9714

> <EXACT_MASS>
752.47107764

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
83.92367924229451

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.377371862333332

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.459621233287617

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.92700866678085

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6146484091294621

> <JCHEM_POLAR_SURFACE_AREA>
198.75999999999996

> <JCHEM_REFRACTIVITY>
196.70640000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048012 (Hebevinoside VI)
Download
PDB for NP0048012 (Hebevinoside VI)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -6.746   9.202   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.640  10.840   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.302   8.829   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.263   2.259   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.125   2.931   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.230   6.872   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.534   7.623   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.098   3.294   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.749   8.408   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.275   8.197   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.804   7.192   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.746   6.601   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.262   6.330   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.714   7.143   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.199   7.414   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.284   2.798   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.513   3.843   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.603  -0.833   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.355   0.537   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.220   9.413   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.279   7.403   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.754   5.424   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.277   3.975   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.768   3.069   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.871   0.265   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.239   4.708   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.575   0.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.786   4.882   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.667   6.187   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.864   1.443   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.023  -0.363   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.200   0.629   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.341   2.891   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.929   2.145   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.245   4.518   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.825   3.162   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.481   2.669   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.793   3.704   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.238   5.695   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.206   6.237   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.729   4.789   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.051  -0.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.776   1.892   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.394  -1.183   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      15.380   1.172   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -2.294  -1.879   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.649   0.106   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      14.333   4.069   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -4.107   3.138   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      10.832   1.985   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.210   4.185   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -0.304   1.676   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      11.302   4.611   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   38                                                            
CONECT    5   38                                                            
CONECT    6   39                                                            
CONECT    7   40                                                            
CONECT    8   41                                                            
CONECT    9   10   11                                                       
CONECT   10    9   20                                                       
CONECT   11    9   21                                                       
CONECT   12   13   22                                                       
CONECT   13   12   28                                                       
CONECT   14   15   39                                                       
CONECT   15   14   40                                                       
CONECT   16   23   24                                                       
CONECT   17   26   41                                                       
CONECT   18   27   42                                                       
CONECT   19   25   50                                                       
CONECT   20    1    2   10                                                  
CONECT   21    3   11   29                                                  
CONECT   22   12   23   39                                                  
CONECT   23   16   22   38                                                  
CONECT   24   16   35   43                                                  
CONECT   25   19   30   44                                                  
CONECT   26   17   29   51                                                  
CONECT   27   18   31   52                                                  
CONECT   28   13   38   53                                                  
CONECT   29   21   26   40                                                  
CONECT   30   25   33   45                                                  
CONECT   31   27   32   46                                                  
CONECT   32   31   34   47                                                  
CONECT   33   30   36   48                                                  
CONECT   34   32   37   49                                                  
CONECT   35   24   39   41                                                  
CONECT   36   33   50   53                                                  
CONECT   37   34   51   52                                                  
CONECT   38    4    5   23   28                                             
CONECT   39    6   14   22   35                                             
CONECT   40    7   15   29   41                                             
CONECT   41    8   17   35   40                                             
CONECT   42   18                                                            
CONECT   43   24                                                            
CONECT   44   25                                                            
CONECT   45   30                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   34                                                            
CONECT   50   19   36                                                       
CONECT   51   26   37                                                       
CONECT   52   27   37                                                       
CONECT   53   28   36                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

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3D PDB for NP0048012 (Hebevinoside VI)
Download
SMILES for NP0048012 (Hebevinoside VI)
CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(CO)C(O)C(O)C1O
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INCHI for NP0048012 (Hebevinoside VI)
InChI=1S/C41H68O12/c1-20(2)10-9-11-21(3)29-26(51-37-34(49)32(47)31(46)27(18-42)52-37)17-41(8)35-24(43)16-23-22(39(35,6)14-15-40(29,41)7)12-13-28(38(23,4)5)53-36-33(48)30(45)25(44)19-50-36/h10,16,21-22,24-37,42-49H,9,11-15,17-19H2,1-8H3
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View in JSmol
Synonyms
ValueSource
6-3-O-beta-D-Xylopyranoside-16-O-beta-D-glucopyranosideHMDB
Chemical FormulaC41H68O12
Average Mass752.9714 Da
Monoisotopic Mass752.47108 Da
IUPAC Name2-{[9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number101365-08-6
SMILES
CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C41H68O12/c1-20(2)10-9-11-21(3)29-26(51-37-34(49)32(47)31(46)27(18-42)52-37)17-41(8)35-24(43)16-23-22(39(35,6)14-15-40(29,41)7)12-13-28(38(23,4)5)53-36-33(48)30(45)25(44)19-50-36/h10,16,21-22,24-37,42-49H,9,11-15,17-19H2,1-8H3
InChI KeyMPXQWAXHGMPSTR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Hebeloma vinosophyllumLOTUS Database
Hebeloma vinosphyllumFungi
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid C-glycosides  
Alternative Parents
Substituents
  • Flavonoid c-glycoside
    • 

  • 3'-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Flavone
    • 

  • Hydroxyflavonoid
    • 

  • Phenolic glycoside
    • 

  • Chromone
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Catechol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Pyranone
    • 

  • Oxane
    • 

  • Pyran
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Vinylogous acid
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Dialkyl ether
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.33ALOGPS
logP2.38ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)11.93ChemAxon
pKa (Strongest Basic)-0.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area198.76 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity196.71 m³·mol⁻¹ChemAxon
Polarizability83.92 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0038898  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019512  
KNApSAcK IDC00006106  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74977561  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available