Np mrd loader

Showing NP-Card for 3-O-[alpha-L-rhamnopyranosyl-(1-3)]-beta-D-glucuronopyranosyl-3beta,29-di+ (NP0042122)

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Record Information
Version2.0
Created at2021-06-20 23:51:58 UTC
Updated at2021-06-30 00:17:02 UTC
NP-MRD IDNP0042122
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-O-[alpha-L-rhamnopyranosyl-(1-3)]-beta-D-glucuronopyranosyl-3beta,29-di+
Provided ByJEOL DatabaseJEOL Logo
Description 3-O-[alpha-L-rhamnopyranosyl-(1-3)]-beta-D-glucuronopyranosyl-3beta,29-di+ is found in Sesbania vesicaria. 3-O-[alpha-L-rhamnopyranosyl-(1-3)]-beta-D-glucuronopyranosyl-3beta,29-di+ was first documented in 2013 (Yuan, W., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0042122 (3-O-[alpha-L-rhamnopyranosyl-(1-3)]-beta-D-glucuronopyranosyl-3beta,29-di+)


  Mrv1652306212101513D          

122128  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0042122 (3-O-[alpha-L-rhamnopyranosyl-(1-3)]-beta-D-glucuronopyranosyl-3beta,29-di+)

     RDKit          3D

122128  0  0  0  0  0  0  0  0999 V2000
    7.4192    1.2197    6.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6596   -0.0757    6.3668 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3270    0.0991    6.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880   -1.0535    6.6911 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2592   -1.2540    5.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -0.5043    4.7541 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5756    0.9347    4.3893 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6754    1.7502    5.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    1.6062    3.4609 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0765    2.9777    2.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2720    0.7829    2.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0042122 (3-O-[alpha-L-rhamnopyranosyl-(1-3)]-beta-D-glucuronopyranosyl-3beta,29-di+)


  Mrv1652306212101513D          

122128  0  0  0  0            999 V2000
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    2.6677   -1.2799    3.5196 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0478   -2.5095    3.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -2.3264    7.3147 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1072   -2.2291    8.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5204   -2.5443    6.8200 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1148   -3.6265    7.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3633   -1.2794    7.0091 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6633   -1.5110    6.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4715    1.4260    7.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4364    1.1820    6.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    2.0679    6.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147   -0.2052    5.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -0.8399    7.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   -0.4873    5.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5675    0.9201    3.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    1.3221    6.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145    1.8144    3.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    3.3027    4.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518   -0.2787    3.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    0.2315    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492   -0.7982   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174    0.7418   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900    1.4767   -1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554    0.9441   -2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -2.4065   -2.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -1.1395   -3.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360   -1.6636   -2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -0.1153   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3692   -2.2749   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -2.6800   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -1.6008   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939   -0.2678   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0775   -0.8066   -5.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4570   -1.9665   -4.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563   -1.8949   -4.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973    1.2828   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880    0.5571   -4.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854    1.9857   -3.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    2.5627   -5.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094    2.7613   -6.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425    4.5043   -4.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7646    4.0187   -4.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245    6.3309   -6.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8776    6.2697   -7.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8077    4.9313   -7.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3441    5.6117   -5.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9192    6.6361   -4.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3567    7.5678   -6.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8775    3.8361   -8.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2738    4.8099   -7.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8315    3.3148   -5.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8202    2.4784   -7.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1137    0.5562   -8.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1417    1.9851   -4.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6662    0.6746   -5.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3522   -0.1830   -3.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5598    2.6779   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219    2.3637   -1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6519   -2.8805   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -3.4985    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879   -3.6664   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -1.5601    2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171   -2.9207    3.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814   -3.2010    7.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723   -2.9738    9.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5209   -2.8424    5.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0795   -3.5508    7.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5135   -1.1043    8.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5807   -1.5501    5.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0042122

> <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])O[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H66O14/c1-20-26(44)27(45)28(46)34(53-20)55-31-29(47)32(33(49)50)56-35(30(31)48)54-25-11-12-39(5)23(37(25,2)3)10-13-41(7)24(39)9-8-21-22-18-38(4,19-43)14-16-42(22,36(51)52)17-15-40(21,41)6/h8,20,22-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t20-,22-,23-,24+,25-,26-,27+,28+,29-,30+,31-,32-,34-,35+,38+,39-,40+,41+,42-/m0/s1

> <INCHI_KEY>
KOOZFWLBENQUPQ-HYAPFLEESA-N

> <FORMULA>
C42H66O14

> <MOLECULAR_WEIGHT>
794.976

> <EXACT_MASS>
794.445256805

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
87.11451022792023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
3.13957549

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.676430010471255

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.490452589547743

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182608983857

> <JCHEM_POLAR_SURFACE_AREA>
232.89999999999995

> <JCHEM_REFRACTIVITY>
198.54950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.22e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0042122 (3-O-[alpha-L-rhamnopyranosyl-(1-3)]-beta-D-glucuronopyranosyl-3beta,29-di+)

     RDKit          3D

122128  0  0  0  0  0  0  0  0999 V2000
    7.4192    1.2197    6.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6596   -0.0757    6.3668 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3270    0.0991    6.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880   -1.0535    6.6911 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2592   -1.2540    5.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -0.5043    4.7541 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5756    0.9347    4.3893 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6754    1.7502    5.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    1.6062    3.4609 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0765    2.9777    2.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    3.3698    1.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957    3.7738    4.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.7829    2.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732   -0.4467    2.7001 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3405   -1.2298    1.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769   -0.6032    0.6892 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1130   -0.0315   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    0.5862   -1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -0.3747   -2.0391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2919   -1.4482   -2.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709   -0.9824   -0.7732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8857   -1.8371   -1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9383   -0.9717   -1.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329   -0.2117   -3.1437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2662   -1.2649   -4.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548    0.4867   -2.8227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5133    1.2310   -4.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616    1.9291   -4.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    1.8299   -4.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991    2.6286   -5.6571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0620    4.0611   -5.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0042122 (3-O-[alpha-L-rhamnopyranosyl-(1-3)]-beta-D-glucuronopyranosyl-3beta,29-di+)

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       7.419   1.220   6.635  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.660  -0.076   6.367  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.327   0.099   6.869  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.488  -1.054   6.691  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.259  -1.254   5.300  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.150  -0.504   4.754  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.576   0.935   4.389  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.675   1.750   5.576  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.553   1.606   3.461  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.076   2.978   2.999  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.083   3.370   1.840  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.496   3.774   4.016  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.272   0.783   2.333  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.673  -0.447   2.700  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.341  -1.230   1.548  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.377  -0.603   0.689  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.113  -0.032  -0.523  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.161   0.586  -1.546  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.962  -0.375  -2.039  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.292  -1.448  -2.933  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.671  -0.982  -0.773  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.886  -1.837  -1.188  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.938  -0.972  -1.886  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.433  -0.212  -3.144  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.266  -1.265  -4.281  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.055   0.487  -2.823  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.513   1.231  -4.062  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.562   1.929  -4.874  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.896   1.830  -4.708  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.799   2.629  -5.657  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.062   4.061  -5.143  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.652   4.987  -6.245  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.502   5.669  -7.016  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.511   6.072  -5.547  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.074   6.996  -6.469  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.502   4.177  -7.259  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.167   2.959  -6.616  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.135   1.935  -6.054  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.907   0.892  -7.158  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.404  -0.221  -7.224  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.130   1.319  -8.172  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.778   1.240  -4.830  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.818   0.281  -4.122  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.504   0.938  -3.611  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.887   1.874  -2.426  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.728  -1.638   0.302  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.539  -1.937   1.595  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.122  -2.987  -0.134  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.668  -1.280   3.520  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.048  -2.510   3.936  0.00  0.00           O+0
HETATM   51  C   UNK     0       5.093  -2.326   7.315  0.00  0.00           C+0
HETATM   52  O   UNK     0       5.107  -2.229   8.749  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.520  -2.544   6.820  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.115  -3.627   7.559  0.00  0.00           O+0
HETATM   55  C   UNK     0       7.363  -1.279   7.009  0.00  0.00           C+0
HETATM   56  O   UNK     0       8.663  -1.511   6.449  0.00  0.00           O+0
HETATM   57  H   UNK     0       7.471   1.426   7.710  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.436   1.182   6.234  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.898   2.068   6.178  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.615  -0.205   5.278  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.547  -0.840   7.212  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.340  -0.487   5.496  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.567   0.920   3.921  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.342   1.322   6.162  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.615   1.814   3.992  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.496   3.303   4.886  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.752  -0.279   3.274  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.110   0.232   1.215  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.749  -0.798  -0.977  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.817   0.742  -0.193  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.290   1.477  -1.088  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.755   0.944  -2.395  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.813  -2.406  -2.918  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.210  -1.139  -3.977  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.736  -1.664  -2.633  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.102  -0.115  -0.244  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.369  -2.275  -0.310  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.601  -2.680  -1.823  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.800  -1.601  -2.140  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.294  -0.268  -1.128  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.078  -0.807  -5.256  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.457  -1.966  -4.097  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.156  -1.895  -4.381  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.297   1.283  -2.106  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.988   0.557  -4.743  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.785   1.986  -3.742  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.165   2.563  -5.667  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.209   2.761  -6.575  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.143   4.504  -4.739  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.765   4.019  -4.304  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.925   6.331  -6.360  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.878   6.270  -7.852  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.808   4.931  -7.433  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.344   5.612  -5.004  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.919   6.636  -4.816  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.357   7.568  -6.790  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.878   3.836  -8.093  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.274   4.810  -7.713  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.832   3.315  -5.819  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.820   2.478  -7.356  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.114   0.556  -8.788  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.142   1.985  -4.113  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.666   0.675  -5.141  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.352  -0.183  -3.283  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.607  -0.528  -4.823  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.427   1.339  -1.639  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.560   2.678  -2.729  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.022   2.364  -1.973  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.885  -2.252   2.416  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.086  -1.050   1.935  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.263  -2.745   1.449  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.652  -2.881  -0.894  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.353  -3.498   0.713  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.888  -3.666  -0.521  0.00  0.00           H+0
HETATM  115  H   UNK     0       3.530  -1.560   2.901  0.00  0.00           H+0
HETATM  116  H   UNK     0       1.717  -2.921   3.112  0.00  0.00           H+0
HETATM  117  H   UNK     0       4.481  -3.201   7.064  0.00  0.00           H+0
HETATM  118  H   UNK     0       5.672  -2.974   9.043  0.00  0.00           H+0
HETATM  119  H   UNK     0       6.521  -2.842   5.765  0.00  0.00           H+0
HETATM  120  H   UNK     0       8.079  -3.551   7.412  0.00  0.00           H+0
HETATM  121  H   UNK     0       7.513  -1.104   8.081  0.00  0.00           H+0
HETATM  122  H   UNK     0       8.581  -1.550   5.479  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    3   55    1   60                                             
CONECT    3    4    2                                                       
CONECT    4    5   51    3   61                                             
CONECT    5    6    4                                                       
CONECT    6    5   49    7   62                                             
CONECT    7    9    8    6   63                                             
CONECT    8    7   64                                                       
CONECT    9    7   13   10   65                                             
CONECT   10    9   12   11                                                  
CONECT   11   10                                                            
CONECT   12   10   66                                                       
CONECT   13    9   14                                                       
CONECT   14   13   15   49   67                                             
CONECT   15   14   16                                                       
CONECT   16   15   46   17   68                                             
CONECT   17   18   16   69   70                                             
CONECT   18   19   17   71   72                                             
CONECT   19   18   21   20   26                                             
CONECT   20   19   73   74   75                                             
CONECT   21   46   19   22   76                                             
CONECT   22   23   21   77   78                                             
CONECT   23   22   24   79   80                                             
CONECT   24   23   26   25   44                                             
CONECT   25   24   81   82   83                                             
CONECT   26   24   19   27   84                                             
CONECT   27   28   26   85   86                                             
CONECT   28   29   27   87                                                  
CONECT   29   30   28   44                                                  
CONECT   30   29   38   31   88                                             
CONECT   31   30   32   89   90                                             
CONECT   32   36   31   34   33                                             
CONECT   33   32   91   92   93                                             
CONECT   34   32   35   94   95                                             
CONECT   35   34   96                                                       
CONECT   36   37   32   97   98                                             
CONECT   37   38   36   99  100                                             
CONECT   38   42   30   37   39                                             
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39  101                                                       
CONECT   42   43   38  102  103                                             
CONECT   43   44   42  104  105                                             
CONECT   44   43   45   29   24                                             
CONECT   45   44  106  107  108                                             
CONECT   46   47   21   16   48                                             
CONECT   47   46  109  110  111                                             
CONECT   48   46  112  113  114                                             
CONECT   49   50   14    6  115                                             
CONECT   50   49  116                                                       
CONECT   51   53    4   52  117                                             
CONECT   52   51  118                                                       
CONECT   53   54   55   51  119                                             
CONECT   54   53  120                                                       
CONECT   55   53    2   56  121                                             
CONECT   56   55  122                                                       
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    4                                                            
CONECT   62    6                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65    9                                                            
CONECT   66   12                                                            
CONECT   67   14                                                            
CONECT   68   16                                                            
CONECT   69   17                                                            
CONECT   70   17                                                            
CONECT   71   18                                                            
CONECT   72   18                                                            
CONECT   73   20                                                            
CONECT   74   20                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   22                                                            
CONECT   79   23                                                            
CONECT   80   23                                                            
CONECT   81   25                                                            
CONECT   82   25                                                            
CONECT   83   25                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   31                                                            
CONECT   91   33                                                            
CONECT   92   33                                                            
CONECT   93   33                                                            
CONECT   94   34                                                            
CONECT   95   34                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   37                                                            
CONECT  101   41                                                            
CONECT  102   42                                                            
CONECT  103   42                                                            
CONECT  104   43                                                            
CONECT  105   43                                                            
CONECT  106   45                                                            
CONECT  107   45                                                            
CONECT  108   45                                                            
CONECT  109   47                                                            
CONECT  110   47                                                            
CONECT  111   47                                                            
CONECT  112   48                                                            
CONECT  113   48                                                            
CONECT  114   48                                                            
CONECT  115   49                                                            
CONECT  116   50                                                            
CONECT  117   51                                                            
CONECT  118   52                                                            
CONECT  119   53                                                            
CONECT  120   54                                                            
CONECT  121   55                                                            
CONECT  122   56                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  256    0
END
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3D PDB for NP0042122 (3-O-[alpha-L-rhamnopyranosyl-(1-3)]-beta-D-glucuronopyranosyl-3beta,29-di+)

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SMILES for NP0042122 (3-O-[alpha-L-rhamnopyranosyl-(1-3)]-beta-D-glucuronopyranosyl-3beta,29-di+)
[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])O[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
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INCHI for NP0042122 (3-O-[alpha-L-rhamnopyranosyl-(1-3)]-beta-D-glucuronopyranosyl-3beta,29-di+)
InChI=1S/C42H66O14/c1-20-26(44)27(45)28(46)34(53-20)55-31-29(47)32(33(49)50)56-35(30(31)48)54-25-11-12-39(5)23(37(25,2)3)10-13-41(7)24(39)9-8-21-22-18-38(4,19-43)14-16-42(22,36(51)52)17-15-40(21,41)6/h8,20,22-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t20-,22-,23-,24+,25-,26-,27+,28+,29-,30+,31-,32-,34-,35+,38+,39-,40+,41+,42-/m0/s1
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SynonymsNot Available
Chemical FormulaC42H66O14
Average Mass794.9760 Da
Monoisotopic Mass794.44526 Da
IUPAC Name(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aR,11R,12aS,14aR,14bR)-8a-carboxy-11-(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aR,11R,12aS,14aR,14bR)-8a-carboxy-11-(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxane-2-carboxylic acid
CAS Registry NumberNot 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])O[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C42H66O14/c1-20-26(44)27(45)28(46)34(53-20)55-31-29(47)32(33(49)50)56-35(30(31)48)54-25-11-12-39(5)23(37(25,2)3)10-13-41(7)24(39)9-8-21-22-18-38(4,19-43)14-16-42(22,36(51)52)17-15-40(21,41)6/h8,20,22-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t20-,22-,23-,24+,25-,26-,27+,28+,29-,30+,31-,32-,34-,35+,38+,39-,40+,41+,42-/m0/s1
InChI KeyKOOZFWLBENQUPQ-HYAPFLEESA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Sesbania vesicariaJEOL database
    • Yuan, W., et al, Phytochem. Lett. 6, 106  (2013) 
Chemical Taxonomy
ClassificationNot classified
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
logP2.73ALOGPS
logP3.14ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)3.49ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area232.9 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity198.55 m³·mol⁻¹ChemAxon
Polarizability87.11 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Yuan, W., et al. (2013). Yuan, W., et al, Phytochem. Lett. 6, 106  (2013) . Phytochem..