NP-MRD: Showing NP-Card for 3beta,21alpha,22beta,24-tetrahydroxyolean-12-en-3-O-beta-D-galactopyranos+ (NP0030792)

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Record Information

Version

2.0

Created at

2021-06-19 22:03:26 UTC

Updated at

2021-06-29 23:58:59 UTC

NP-MRD ID

NP0030792

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta,21alpha,22beta,24-tetrahydroxyolean-12-en-3-O-beta-D-galactopyranos+

Provided By

JEOL Database JEOL Logo

Description

3beta,21alpha,22beta,24-tetrahydroxyolean-12-en-3-O-beta-D-galactopyranos+ is found in Lupinus oreophilus. 3beta,21alpha,22beta,24-tetrahydroxyolean-12-en-3-O-beta-D-galactopyranos+ was first documented in 2003 (Woldemichael, G. M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100033D          

145152  0  0  0  0            999 V2000
   -4.5334   -3.4317  -10.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263   -3.1156   -9.1712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4210   -3.9081   -8.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530   -3.6856   -6.8610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5861   -2.3380   -6.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520   -2.1959   -5.1903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6296   -0.9868   -4.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0291   -1.2689   -4.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129   -0.6365   -3.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2908   -1.7783   -2.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

145152  0  0  0  0  0  0  0  0999 V2000
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  1 70  1  0
  2 71  1  1
 62140  1  1
 64142  1  1
 65143  1  0
M  END


  Mrv1652306202100033D          

145152  0  0  0  0            999 V2000
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 20 90  1  0  0  0  0
 20 91  1  0  0  0  0
 20 92  1  0  0  0  0
 56128  1  0  0  0  0
 56129  1  0  0  0  0
 56130  1  0  0  0  0
 10 76  1  0  0  0  0
 10 77  1  0  0  0  0
 10 78  1  0  0  0  0
  8 75  1  0  0  0  0
 61137  1  0  0  0  0
 61138  1  0  0  0  0
 61139  1  0  0  0  0
 51122  1  0  0  0  0
 63141  1  0  0  0  0
 67145  1  0  0  0  0
 66144  1  6  0  0  0
  4 72  1  1  0  0  0
  1 68  1  0  0  0  0
  1 69  1  0  0  0  0
  1 70  1  0  0  0  0
  2 71  1  1  0  0  0
 62140  1  1  0  0  0
 64142  1  1  0  0  0
 65143  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030792

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C3[C@@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O19/c1-20-27(51)29(53)33(57)40(62-20)67-38-37(59)44(4)15-16-47(7)21(22(44)17-43(38,2)3)9-10-25-45(5)13-12-26(46(6,19-50)24(45)11-14-48(25,47)8)64-42-36(32(56)31(55)35(65-42)39(60)61)66-41-34(58)30(54)28(52)23(18-49)63-41/h9,20,22-38,40-42,49-59H,10-19H2,1-8H3,(H,60,61)/t20-,22+,23+,24+,25-,26-,27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1

> <INCHI_KEY>
AYVAZBJAERRTDF-ZALXUYLTSA-N

> <FORMULA>
C48H78O19

> <MOLECULAR_WEIGHT>
959.133

> <EXACT_MASS>
958.513730292

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
103.61780749894884

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9S,10S,12aR,14aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-10-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
0.027240031333333664

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.911782516548222

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.363941029802549

> <JCHEM_PKA_STRONGEST_BASIC>
-3.67650446320292

> <JCHEM_POLAR_SURFACE_AREA>
315.21

> <JCHEM_REFRACTIVITY>
231.9686000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9S,10S,12aR,14aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-10-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

145152  0  0  0  0  0  0  0  0999 V2000
   -4.5334   -3.4317  -10.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263   -3.1156   -9.1712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4210   -3.9081   -8.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530   -3.6856   -6.8610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5861   -2.3380   -6.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520   -2.1959   -5.1903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6296   -0.9868   -4.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0291   -1.2689   -4.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129   -0.6365   -3.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2908   -1.7783   -2.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818    0.6541   -2.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674    1.2719   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    1.5022   -1.5202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2072    2.5707   -2.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901    0.1445   -2.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.6000   -1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -0.2761    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    0.8482    0.8578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6486    1.2616    2.2116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6291    2.0441    3.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    0.0012    3.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    0.3055    4.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253    1.0989    3.8578 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6460    1.4588    5.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025    0.4386    5.5752 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7462   -0.4505    6.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111   -1.5910    6.8041 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8670   -2.2097    8.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110   -3.3997    8.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -1.2955    8.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809   -1.2600    7.1275 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7742   -1.5478    5.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360    0.2191    7.5208 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5414    0.4690    8.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547    1.1602    6.4477 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6158    1.6049    5.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1108    2.8985    5.9453 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2200    3.8808    5.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6470    5.2341    5.6608 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5985    6.1802    5.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4059    6.1474    5.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0328    5.4963    5.0475 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9873    5.4305    3.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0354    4.4655    5.5659 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2899    4.6148    4.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5219    3.0412    5.3472 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4458    2.1270    5.9693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125    2.4109    3.0526 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9729    2.9215    2.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    3.5282    3.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306    4.0034    4.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585    2.0520    1.8453 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3750    3.2147    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818    2.7791   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331    2.0433   -0.1327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7108    3.0838    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906   -0.3771   -3.3173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7969   -1.5948   -3.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129   -2.0017   -5.3376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0778   -0.9462   -6.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -3.3190   -5.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3536   -4.0091   -6.6963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6443   -5.4047   -6.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1694   -3.2060   -7.7112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5467   -3.6218   -7.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6328   -3.4066   -9.1334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3481   -2.5449  -10.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949   -2.8301  -11.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6604   -4.4918  -10.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553   -3.2368  -10.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9404   -2.0520   -8.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2760   -4.3949   -6.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690   -3.0881   -4.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5713   -0.1114   -5.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3962   -1.2466   -5.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742   -2.7367   -2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715   -1.5667   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674   -1.9274   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7247    0.4514   -2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363    1.4072   -3.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491    0.6342   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4777    2.2206   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713    3.5769   -2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    2.5883   -2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137    2.4011   -3.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074   -1.5628   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -1.2038    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389   -0.0739    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798    0.4056    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5706    3.1237    2.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594    1.8742    4.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646    1.7270    2.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -0.5589    3.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -0.6804    2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638   -0.6530    4.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196    0.8173    5.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598    0.4625    3.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795   -0.0961    4.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -2.3325    5.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805   -1.8362    9.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544   -1.9077    7.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666   -1.1771    6.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043    0.4348    7.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    0.3105    8.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    2.0232    6.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    2.9769    7.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6835    5.3798    6.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369    5.9077    4.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9594    7.2132    5.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    5.3520    5.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3782    6.5061    5.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8952    5.2329    3.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2361    4.6234    6.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871    5.4545    5.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096    2.7915    4.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3087    2.3234    5.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    2.2521    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805    3.9240    2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454    2.9786    3.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329    4.3982    3.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    3.1873    4.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    3.1947    5.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687    1.3567    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630    4.0215    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177    3.6587    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491    3.6872   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822    2.1433   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127    3.7666   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600    2.5950    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482    3.7469    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705    0.4286   -4.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -1.3693   -4.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -2.4602   -3.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967   -0.7737   -6.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -1.2731   -7.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531    0.0189   -6.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9902   -4.1394   -5.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0070   -5.9258   -6.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8307   -4.4361   -9.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2905   -2.6479   -9.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.533  -3.432 -10.541  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.126  -3.116  -9.171  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.421  -3.908  -8.207  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.853  -3.686  -6.861  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.586  -2.338  -6.476  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.952  -2.196  -5.190  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.630  -0.987  -4.498  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.029  -1.269  -4.355  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.013  -0.637  -3.116  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.291  -1.778  -2.099  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.682   0.654  -2.567  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.967   1.272  -1.347  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.427   1.502  -1.520  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.207   2.571  -2.635  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.890   0.145  -2.006  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.064  -0.600  -1.260  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.634  -0.276   0.124  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.417   0.848   0.858  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.649   1.262   2.212  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.629   2.044   3.124  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.214   0.001   3.021  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.670   0.306   4.232  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.925   1.099   3.858  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.646   1.459   5.044  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.502   0.439   5.575  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.746  -0.451   6.386  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.511  -1.591   6.804  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.867  -2.210   8.037  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.811  -3.400   8.303  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.372  -1.296   8.902  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.981  -1.260   7.128  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.774  -1.548   5.964  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.136   0.219   7.521  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.541   0.469   8.799  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.555   1.160   6.448  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.616   1.605   5.585  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.111   2.898   5.945  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.220   3.881   5.425  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.647   5.234   5.661  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.598   6.180   5.064  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.406   6.147   5.847  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.033   5.496   5.048  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.987   5.431   3.616  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.035   4.465   5.566  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.290   4.615   4.875  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.522   3.041   5.347  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.446   2.127   5.969  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.613   2.411   3.053  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.973   2.922   2.487  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.058   3.528   3.980  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.031   4.003   4.914  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.659   2.052   1.845  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.375   3.215   0.877  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.382   2.779  -0.391  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.733   2.043  -0.133  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.711   3.084   0.489  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.491  -0.377  -3.317  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.797  -1.595  -3.971  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.413  -2.002  -5.338  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.078  -0.946  -6.415  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.738  -3.319  -5.777  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.354  -4.009  -6.696  0.00  0.00           C+0
HETATM   63  O   UNK     0      -6.644  -5.405  -6.914  0.00  0.00           O+0
HETATM   64  C   UNK     0      -7.169  -3.206  -7.711  0.00  0.00           C+0
HETATM   65  O   UNK     0      -8.547  -3.622  -7.679  0.00  0.00           O+0
HETATM   66  C   UNK     0      -6.633  -3.407  -9.133  0.00  0.00           C+0
HETATM   67  O   UNK     0      -7.348  -2.545 -10.026  0.00  0.00           O+0
HETATM   68  H   UNK     0      -4.995  -2.830 -11.329  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.660  -4.492 -10.787  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.455  -3.237 -10.542  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.940  -2.052  -8.973  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.276  -4.395  -6.258  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.169  -3.088  -4.589  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.571  -0.111  -5.157  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.396  -1.247  -5.258  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.874  -2.737  -2.420  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.872  -1.567  -1.111  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.367  -1.927  -1.958  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.725   0.451  -2.290  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.736   1.407  -3.363  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.149   0.634  -0.474  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.478   2.221  -1.145  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.471   3.577  -2.297  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.163   2.588  -2.969  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.814   2.401  -3.529  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.707  -1.563  -1.616  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.757  -1.204   0.697  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.439  -0.074   0.078  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.380   0.406   1.152  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.571   3.124   2.986  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.459   1.874   4.189  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.665   1.727   2.960  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.099  -0.559   3.347  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.371  -0.680   2.395  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.964  -0.653   4.676  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.120   0.817   5.027  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.560   0.463   3.225  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.979  -0.096   4.744  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.440  -2.333   5.999  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.980  -1.836   9.622  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.354  -1.908   7.929  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.667  -1.177   6.104  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.204   0.435   7.642  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.576   0.311   8.735  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.077   2.023   6.932  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.166   2.977   7.040  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.684   5.380   6.748  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.337   5.908   4.035  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.959   7.213   5.074  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.908   5.352   5.544  0.00  0.00           H+0
HETATM  111  H   UNK     0       7.378   6.506   5.296  0.00  0.00           H+0
HETATM  112  H   UNK     0       7.895   5.233   3.312  0.00  0.00           H+0
HETATM  113  H   UNK     0       8.236   4.623   6.633  0.00  0.00           H+0
HETATM  114  H   UNK     0       9.687   5.455   5.172  0.00  0.00           H+0
HETATM  115  H   UNK     0       7.510   2.792   4.279  0.00  0.00           H+0
HETATM  116  H   UNK     0       9.309   2.323   5.555  0.00  0.00           H+0
HETATM  117  H   UNK     0       3.354   2.252   1.708  0.00  0.00           H+0
HETATM  118  H   UNK     0       2.881   3.924   2.057  0.00  0.00           H+0
HETATM  119  H   UNK     0       3.745   2.979   3.261  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.733   4.398   3.403  0.00  0.00           H+0
HETATM  121  H   UNK     0       0.211   3.187   4.575  0.00  0.00           H+0
HETATM  122  H   UNK     0       2.470   3.195   5.259  0.00  0.00           H+0
HETATM  123  H   UNK     0       1.269   1.357   1.252  0.00  0.00           H+0
HETATM  124  H   UNK     0      -0.163   4.021   1.381  0.00  0.00           H+0
HETATM  125  H   UNK     0       1.318   3.659   0.538  0.00  0.00           H+0
HETATM  126  H   UNK     0      -0.549   3.687  -0.983  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.282   2.143  -0.990  0.00  0.00           H+0
HETATM  128  H   UNK     0      -3.113   3.767  -0.266  0.00  0.00           H+0
HETATM  129  H   UNK     0      -3.560   2.595   0.977  0.00  0.00           H+0
HETATM  130  H   UNK     0      -2.248   3.747   1.216  0.00  0.00           H+0
HETATM  131  H   UNK     0      -2.370   0.429  -4.049  0.00  0.00           H+0
HETATM  132  H   UNK     0      -0.730  -1.369  -4.108  0.00  0.00           H+0
HETATM  133  H   UNK     0      -1.839  -2.460  -3.298  0.00  0.00           H+0
HETATM  134  H   UNK     0      -0.997  -0.774  -6.471  0.00  0.00           H+0
HETATM  135  H   UNK     0      -2.404  -1.273  -7.409  0.00  0.00           H+0
HETATM  136  H   UNK     0      -2.553   0.019  -6.220  0.00  0.00           H+0
HETATM  137  H   UNK     0      -2.038  -3.613  -6.787  0.00  0.00           H+0
HETATM  138  H   UNK     0      -1.990  -4.139  -5.096  0.00  0.00           H+0
HETATM  139  H   UNK     0      -0.647  -3.219  -5.782  0.00  0.00           H+0
HETATM  140  H   UNK     0      -6.696  -3.771  -5.683  0.00  0.00           H+0
HETATM  141  H   UNK     0      -6.007  -5.926  -6.393  0.00  0.00           H+0
HETATM  142  H   UNK     0      -7.160  -2.139  -7.459  0.00  0.00           H+0
HETATM  143  H   UNK     0      -8.514  -4.594  -7.556  0.00  0.00           H+0
HETATM  144  H   UNK     0      -6.831  -4.436  -9.457  0.00  0.00           H+0
HETATM  145  H   UNK     0      -8.290  -2.648  -9.784  0.00  0.00           H+0
CONECT    1    2   68   69   70                                             
CONECT    2    3   66    1   71                                             
CONECT    3    4    2                                                       
CONECT    4   62    3    5   72                                             
CONECT    5    6    4                                                       
CONECT    6    7   59    5   73                                             
CONECT    7    9    6    8   74                                             
CONECT    8    7   75                                                       
CONECT    9   11   57    7   10                                             
CONECT   10    9   76   77   78                                             
CONECT   11   12    9   79   80                                             
CONECT   12   13   11   81   82                                             
CONECT   13   55   15   12   14                                             
CONECT   14   13   83   84   85                                             
CONECT   15   16   13   57                                                  
CONECT   16   15   17   86                                                  
CONECT   17   18   16   87   88                                             
CONECT   18   55   17   19   89                                             
CONECT   19   20   21   52   18                                             
CONECT   20   19   90   91   92                                             
CONECT   21   22   19   93   94                                             
CONECT   22   23   21   95   96                                             
CONECT   23   24   22   48   97                                             
CONECT   24   23   25                                                       
CONECT   25   35   26   24   98                                             
CONECT   26   27   25                                                       
CONECT   27   31   26   28   99                                             
CONECT   28   30   29   27                                                  
CONECT   29   28                                                            
CONECT   30   28  100                                                       
CONECT   31   33   27   32  101                                             
CONECT   32   31  102                                                       
CONECT   33   35   31   34  103                                             
CONECT   34   33  104                                                       
CONECT   35   25   33   36  105                                             
CONECT   36   35   37                                                       
CONECT   37   46   38   36  106                                             
CONECT   38   39   37                                                       
CONECT   39   42   38   40  107                                             
CONECT   40   41   39  108  109                                             
CONECT   41   40  110                                                       
CONECT   42   44   39   43  111                                             
CONECT   43   42  112                                                       
CONECT   44   45   46   42  113                                             
CONECT   45   44  114                                                       
CONECT   46   47   37   44  115                                             
CONECT   47   46  116                                                       
CONECT   48   49   50   23   52                                             
CONECT   49   48  117  118  119                                             
CONECT   50   48   51  120  121                                             
CONECT   51   50  122                                                       
CONECT   52   48   19   53  123                                             
CONECT   53   54   52  124  125                                             
CONECT   54   53   55  126  127                                             
CONECT   55   54   18   13   56                                             
CONECT   56   55  128  129  130                                             
CONECT   57   15    9   58  131                                             
CONECT   58   57   59  132  133                                             
CONECT   59    6   58   60   61                                             
CONECT   60   59  134  135  136                                             
CONECT   61   59  137  138  139                                             
CONECT   62   64    4   63  140                                             
CONECT   63   62  141                                                       
CONECT   64   66   62   65  142                                             
CONECT   65   64  143                                                       
CONECT   66   64    2   67  144                                             
CONECT   67   66  145                                                       
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    2                                                            
CONECT   72    4                                                            
CONECT   73    6                                                            
CONECT   74    7                                                            
CONECT   75    8                                                            
CONECT   76   10                                                            
CONECT   77   10                                                            
CONECT   78   10                                                            
CONECT   79   11                                                            
CONECT   80   11                                                            
CONECT   81   12                                                            
CONECT   82   12                                                            
CONECT   83   14                                                            
CONECT   84   14                                                            
CONECT   85   14                                                            
CONECT   86   16                                                            
CONECT   87   17                                                            
CONECT   88   17                                                            
CONECT   89   18                                                            
CONECT   90   20                                                            
CONECT   91   20                                                            
CONECT   92   20                                                            
CONECT   93   21                                                            
CONECT   94   21                                                            
CONECT   95   22                                                            
CONECT   96   22                                                            
CONECT   97   23                                                            
CONECT   98   25                                                            
CONECT   99   27                                                            
CONECT  100   30                                                            
CONECT  101   31                                                            
CONECT  102   32                                                            
CONECT  103   33                                                            
CONECT  104   34                                                            
CONECT  105   35                                                            
CONECT  106   37                                                            
CONECT  107   39                                                            
CONECT  108   40                                                            
CONECT  109   40                                                            
CONECT  110   41                                                            
CONECT  111   42                                                            
CONECT  112   43                                                            
CONECT  113   44                                                            
CONECT  114   45                                                            
CONECT  115   46                                                            
CONECT  116   47                                                            
CONECT  117   49                                                            
CONECT  118   49                                                            
CONECT  119   49                                                            
CONECT  120   50                                                            
CONECT  121   50                                                            
CONECT  122   51                                                            
CONECT  123   52                                                            
CONECT  124   53                                                            
CONECT  125   53                                                            
CONECT  126   54                                                            
CONECT  127   54                                                            
CONECT  128   56                                                            
CONECT  129   56                                                            
CONECT  130   56                                                            
CONECT  131   57                                                            
CONECT  132   58                                                            
CONECT  133   58                                                            
CONECT  134   60                                                            
CONECT  135   60                                                            
CONECT  136   60                                                            
CONECT  137   61                                                            
CONECT  138   61                                                            
CONECT  139   61                                                            
CONECT  140   62                                                            
CONECT  141   63                                                            
CONECT  142   64                                                            
CONECT  143   65                                                            
CONECT  144   66                                                            
CONECT  145   67                                                            
MASTER        0    0    0    0    0    0    0    0  145    0  304    0
END

RDKit          3D

145152  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₇₈O₁₉

Average Mass

959.1330 Da

Monoisotopic Mass

958.51373 Da

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9S,10S,12aR,14aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-10-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9S,10S,12aR,14aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-10-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C3[C@@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C48H78O19/c1-20-27(51)29(53)33(57)40(62-20)67-38-37(59)44(4)15-16-47(7)21(22(44)17-43(38,2)3)9-10-25-45(5)13-12-26(46(6,19-50)24(45)11-14-48(25,47)8)64-42-36(32(56)31(55)35(65-42)39(60)61)66-41-34(58)30(54)28(52)23(18-49)63-41/h9,20,22-38,40-42,49-59H,10-19H2,1-8H3,(H,60,61)/t20-,22+,23+,24+,25-,26-,27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1

InChI Key

AYVAZBJAERRTDF-ZALXUYLTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Lupinus oreophilus	JEOL database	Woldemichael, G. M., et al., Phytochemistry 63, 853 (2003)

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	1.51	ALOGPS
logP	0.027	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	315.21 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	231.97 m³·mol⁻¹	ChemAxon
Polarizability	103.62 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Woldemichael, G. M., et al. (2003). Woldemichael, G. M., et al., Phytochemistry 63, 853 (2003). Phytochem..

Showing NP-Card for 3beta,21alpha,22beta,24-tetrahydroxyolean-12-en-3-O-beta-D-galactopyranos+ (NP0030792)

MOL for NP0030792 (3beta,21alpha,22beta,24-tetrahydroxyolean-12-en-3-O-beta-D-galactopyranos+)

3D MOL for NP0030792 (3beta,21alpha,22beta,24-tetrahydroxyolean-12-en-3-O-beta-D-galactopyranos+)

3D SDF for NP0030792 (3beta,21alpha,22beta,24-tetrahydroxyolean-12-en-3-O-beta-D-galactopyranos+)

3D-SDF for NP0030792 (3beta,21alpha,22beta,24-tetrahydroxyolean-12-en-3-O-beta-D-galactopyranos+)

PDB for NP0030792 (3beta,21alpha,22beta,24-tetrahydroxyolean-12-en-3-O-beta-D-galactopyranos+)

3D PDB for NP0030792 (3beta,21alpha,22beta,24-tetrahydroxyolean-12-en-3-O-beta-D-galactopyranos+)

SMILES for NP0030792 (3beta,21alpha,22beta,24-tetrahydroxyolean-12-en-3-O-beta-D-galactopyranos+)

INCHI for NP0030792 (3beta,21alpha,22beta,24-tetrahydroxyolean-12-en-3-O-beta-D-galactopyranos+)

Structure for NP0030792 (3beta,21alpha,22beta,24-tetrahydroxyolean-12-en-3-O-beta-D-galactopyranos+)

3D Structure for NP0030792 (3beta,21alpha,22beta,24-tetrahydroxyolean-12-en-3-O-beta-D-galactopyranos+)