Showing NP-Card for racemoside A (NP0032107)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 22:59:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:01:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032107 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | racemoside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | racemoside A is found in Asparagus racemosus. racemoside A was first documented in 2006 (Mandal, D., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032107 (racemoside A)
Mrv1652306202100593D
157166 0 0 0 0 999 V2000
-4.2883 7.6873 -5.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7124 8.0314 -4.5635 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8102 8.0899 -3.4971 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3210 6.6969 -3.1318 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1659 5.7375 -2.8238 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2140 5.7305 -3.8920 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5399 6.1123 -1.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8015 4.9664 -1.1670 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6269 4.8723 0.3509 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8078 3.3770 0.5896 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9356 2.8492 2.0232 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7295 3.2509 2.8757 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8605 2.7051 4.2888 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0244 1.1802 4.3465 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6934 0.4566 4.1003 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7833 -1.0331 4.4736 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.4599 -1.5965 3.8294 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.7605 -4.3363 4.5503 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2562 -5.6854 4.5512 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3167 -4.3773 5.0596 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8614 -3.0576 5.3862 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3934 -5.0078 4.0141 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0304 -4.9004 4.4766 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6932 -4.4465 -1.8858 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8642 -4.7261 -2.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4524 -4.9629 -2.6021 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4114 -4.4609 -3.9501 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1925 -4.5497 -1.8403 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1208 -5.4291 -2.2205 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8299 -3.3725 2.6110 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9903 -4.8022 2.6661 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1961 -2.9453 3.9422 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.2147 -1.5800 4.3616 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9843 -0.9182 3.2206 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1430 0.6292 3.3927 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5090 0.9053 4.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0662 1.2990 1.9667 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1982 0.8499 0.9985 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1171 1.5044 -0.3933 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0285 3.0340 -0.2994 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.2580 -4.9633 5.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9100 -3.1549 5.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7105 -3.7298 4.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7524 -1.4040 5.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1942 -2.6647 4.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9664 -1.3971 3.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4502 -1.1457 2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7135 1.9758 4.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3393 0.4550 3.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5403 0.4778 5.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1329 0.9383 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1784 1.0732 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3963 4.6835 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5619 3.2763 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
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52 39 1 0 0 0 0
2 1 1 0 0 0 0
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26 27 1 0 0 0 0
24 23 1 0 0 0 0
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19 18 1 0 0 0 0
21 22 1 0 0 0 0
5 8 1 0 0 0 0
46 47 1 0 0 0 0
44 45 1 0 0 0 0
50 51 1 0 0 0 0
24101 1 1 0 0 0
29106 1 1 0 0 0
30107 1 0 0 0 0
31108 1 6 0 0 0
32109 1 0 0 0 0
33110 1 1 0 0 0
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27104 1 0 0 0 0
26102 1 6 0 0 0
28105 1 0 0 0 0
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M END
3D MOL for NP0032107 (racemoside A)
RDKit 3D
157166 0 0 0 0 0 0 0 0999 V2000
-4.2883 7.6873 -5.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7124 8.0314 -4.5635 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8102 8.0899 -3.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3210 6.6969 -3.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1659 5.7375 -2.8238 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2140 5.7305 -3.8920 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6479 7.0147 -4.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5399 6.1123 -1.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8015 4.9664 -1.1670 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6269 4.8723 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8078 3.3770 0.5896 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9356 2.8492 2.0232 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7295 3.2509 2.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8605 2.7051 4.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0244 1.1802 4.3465 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6934 0.4566 4.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7833 -1.0331 4.4736 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0617 -1.8335 3.6327 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4599 -1.5965 3.8294 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9884 -0.8023 2.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8570 -1.3729 1.4561 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5660 -0.8625 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4745 -1.2389 -0.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6183 -0.5599 -1.2272 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.2734 -1.6214 -3.4531 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.4108 -0.5673 -2.7618 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7306 0.7161 -3.3314 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9944 -2.9145 1.4074 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6360 -3.2391 0.1540 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4078 -4.5694 -0.3079 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.6744 -4.3159 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7390 -4.9973 1.7075 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5778 -4.3099 2.6506 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.8640 -3.7475 3.1247 C 0 0 1 0 0 0 0 0 0 0 0 0
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8.7605 -4.3363 4.5503 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.3167 -4.3773 5.0596 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8614 -3.0576 5.3862 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3934 -5.0078 4.0141 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0304 -4.9004 4.4766 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6932 -4.4465 -1.8858 C 0 0 1 0 0 0 0 0 0 0 0 0
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1 76 1 0
M END
3D SDF for NP0032107 (racemoside A)
Mrv1652306202100593D
157166 0 0 0 0 999 V2000
-4.2883 7.6873 -5.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7124 8.0314 -4.5635 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.1659 5.7375 -2.8238 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.6269 4.8723 0.3509 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8078 3.3770 0.5896 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.0244 1.1802 4.3465 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6934 0.4566 4.1003 C 0 0 1 0 0 0 0 0 0 0 0 0
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31108 1 6 0 0 0
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27103 1 0 0 0 0
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26102 1 6 0 0 0
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1 76 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032107
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])[C@]7([H])O[C@@]8(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]([H])(C([H])([H])[H])[C@]7([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]45[H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H84O22/c1-20-8-13-51(66-17-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-47-43(63)39(59)44(31(71-47)19-65-46-41(61)37(57)34(54)29(16-52)69-46)72-48-42(62)38(58)35(55)30(70-48)18-64-45-40(60)36(56)33(53)22(3)67-45/h20-48,52-63H,6-19H2,1-5H3/t20-,21-,22-,23+,24+,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51+/m0/s1
> <INCHI_KEY>
SJWPDTJDCFSPLW-PIWWHYMDSA-N
> <FORMULA>
C51H84O22
> <MOLECULAR_WEIGHT>
1049.211
> <EXACT_MASS>
1048.545424345
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
157
> <JCHEM_AVERAGE_POLARIZABILITY>
109.89889073742671
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'R,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.29
> <JCHEM_LOGP>
-0.7035476806666647
> <ALOGPS_LOGS>
-3.11
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.09593060393792
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.67675560260131
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490364
> <JCHEM_POLAR_SURFACE_AREA>
335.06
> <JCHEM_REFRACTIVITY>
247.5254000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.19e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'R,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032107 (racemoside A)
RDKit 3D
157166 0 0 0 0 0 0 0 0999 V2000
-4.2883 7.6873 -5.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7124 8.0314 -4.5635 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.0244 1.1802 4.3465 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.0617 -1.8335 3.6327 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4599 -1.5965 3.8294 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.9944 -2.9145 1.4074 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.4078 -4.5694 -0.3079 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4954 -5.4019 0.0908 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7788 -5.1210 -0.5088 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6744 -4.3159 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7390 -4.9973 1.7075 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5778 -4.3099 2.6506 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9348 -4.3597 2.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8640 -3.7475 3.1247 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7649 -2.2247 3.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7605 -4.3363 4.5503 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.3167 -4.3773 5.0596 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8614 -3.0576 5.3862 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3934 -5.0078 4.0141 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0304 -4.9004 4.4766 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6932 -4.4465 -1.8858 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.4524 -4.9629 -2.6021 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4114 -4.4609 -3.9501 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1925 -4.5497 -1.8403 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.8299 -3.3725 2.6110 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9903 -4.8022 2.6661 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1961 -2.9453 3.9422 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2425 -2.8660 4.9334 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2147 -1.5800 4.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9843 -0.9182 3.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1430 0.6292 3.3927 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5090 0.9053 4.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0662 1.2990 1.9667 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1982 0.8499 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1171 1.5044 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0285 3.0340 -0.2994 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3638 3.5894 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5979 3.7271 -1.6258 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6666 4.3024 -2.5601 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8718 3.4459 -3.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7336 6.6879 -5.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8255 3.2793 2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7991 2.8933 2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6543 4.3431 2.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9882 3.0119 4.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3862 0.5776 3.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1041 0.9162 4.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6261 -1.0342 4.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 -0.9476 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3149 -1.2438 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5499 0.2311 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6201 0.4877 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0033 -3.3811 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6797 -4.2175 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.1383 -5.6820 4.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2580 -4.9633 5.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9100 -3.1549 5.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6194 -6.0764 3.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4876 -5.2926 3.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6354 -3.3550 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5910 -4.7164 -3.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5047 -6.0537 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6317 4.3697 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5994 3.9067 -4.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9396 3.2994 -4.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2504 2.4565 -3.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0
3 2 1 0
2 7 1 0
7 6 1 0
5 6 1 6
39 38 1 0
38 37 1 0
52 53 1 0
72 71 1 0
71 9 1 0
9 8 1 0
5 72 1 0
69 11 1 0
54 55 1 0
56 57 1 0
10 9 1 0
71 69 1 0
11 10 1 0
62 17 1 0
40 41 1 0
27 28 1 0
24 33 1 0
62 63 1 0
17 16 1 0
16 15 1 0
64 63 1 0
64 15 1 0
33 31 1 0
31 29 1 0
29 26 1 0
26 25 1 0
64 66 1 0
15 14 1 0
14 13 1 0
13 12 1 0
25 24 1 0
29 30 1 0
31 32 1 0
66 67 1 0
12 11 1 0
69 68 1 0
68 67 1 0
19 60 1 0
64 65 1 1
60 58 1 0
11 87 1 6
58 35 1 0
69 70 1 1
17 18 1 0
66 12 1 0
35 21 1 0
21 20 1 0
20 19 1 0
35 36 1 0
58 59 1 0
60 61 1 0
22 23 1 0
33 34 1 0
46 48 1 0
48 50 1 0
50 42 1 0
42 43 1 0
43 44 1 0
44 46 1 0
42 41 1 0
48 49 1 0
15 93 1 1
37 56 1 0
66145 1 6
56 54 1 0
71153 1 6
54 52 1 0
72 73 1 0
52 39 1 0
2 1 1 0
5 4 1 0
12 88 1 1
26 27 1 0
24 23 1 0
39 40 1 0
37 36 1 0
19 18 1 0
21 22 1 0
5 8 1 0
46 47 1 0
44 45 1 0
50 51 1 0
24101 1 1
29106 1 1
30107 1 0
31108 1 6
32109 1 0
33110 1 1
34111 1 0
27103 1 0
27104 1 0
26102 1 6
28105 1 0
37113 1 1
52128 1 1
53129 1 0
54130 1 6
55131 1 0
56132 1 6
57133 1 0
40115 1 0
40116 1 0
39114 1 6
19 97 1 1
35112 1 6
58134 1 6
59135 1 0
60136 1 1
61137 1 0
22 99 1 0
22100 1 0
21 98 1 6
4 80 1 0
4 81 1 0
3 78 1 0
3 79 1 0
2 77 1 6
7 82 1 0
7 83 1 0
72154 1 1
9 84 1 6
10 85 1 0
10 86 1 0
62138 1 0
62139 1 0
17 96 1 1
16 94 1 0
16 95 1 0
63140 1 0
63141 1 0
14 91 1 0
14 92 1 0
13 89 1 0
13 90 1 0
68148 1 0
68149 1 0
67146 1 0
67147 1 0
65142 1 0
65143 1 0
65144 1 0
70150 1 0
70151 1 0
70152 1 0
51127 1 0
47123 1 0
46122 1 1
42117 1 1
45119 1 0
45120 1 0
45121 1 0
44118 1 6
50126 1 6
48124 1 1
49125 1 0
73155 1 0
73156 1 0
73157 1 0
1 74 1 0
1 75 1 0
1 76 1 0
M END
PDB for NP0032107 (racemoside A)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 -4.288 7.687 -5.940 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.712 8.031 -4.564 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.810 8.090 -3.497 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.321 6.697 -3.132 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.166 5.737 -2.824 0.00 0.00 C+0 HETATM 6 O UNK 0 -3.214 5.731 -3.892 0.00 0.00 O+0 HETATM 7 C UNK 0 -2.648 7.015 -4.148 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.540 6.112 -1.581 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.801 4.966 -1.167 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.627 4.872 0.351 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.808 3.377 0.590 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.936 2.849 2.023 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.730 3.251 2.876 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.861 2.705 4.289 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.024 1.180 4.346 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.693 0.457 4.100 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.783 -1.033 4.474 0.00 0.00 C+0 HETATM 18 O UNK 0 0.062 -1.833 3.633 0.00 0.00 O+0 HETATM 19 C UNK 0 1.460 -1.597 3.829 0.00 0.00 C+0 HETATM 20 O UNK 0 1.988 -0.802 2.767 0.00 0.00 O+0 HETATM 21 C UNK 0 1.857 -1.373 1.456 0.00 0.00 C+0 HETATM 22 C UNK 0 0.566 -0.863 0.790 0.00 0.00 C+0 HETATM 23 O UNK 0 0.475 -1.239 -0.588 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.618 -0.560 -1.227 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.867 -1.117 -0.817 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.162 -2.436 -1.286 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.962 -3.472 -0.174 0.00 0.00 C+0 HETATM 28 O UNK 0 -2.352 -4.766 -0.630 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.411 -2.844 -2.563 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.100 -3.876 -3.281 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.273 -1.621 -3.453 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.667 -1.983 -4.705 0.00 0.00 O+0 HETATM 33 C UNK 0 -0.411 -0.567 -2.762 0.00 0.00 C+0 HETATM 34 O UNK 0 -0.731 0.716 -3.331 0.00 0.00 O+0 HETATM 35 C UNK 0 1.994 -2.914 1.407 0.00 0.00 C+0 HETATM 36 O UNK 0 2.636 -3.239 0.154 0.00 0.00 O+0 HETATM 37 C UNK 0 2.408 -4.569 -0.308 0.00 0.00 C+0 HETATM 38 O UNK 0 3.495 -5.402 0.091 0.00 0.00 O+0 HETATM 39 C UNK 0 4.779 -5.121 -0.509 0.00 0.00 C+0 HETATM 40 C UNK 0 5.674 -4.316 0.447 0.00 0.00 C+0 HETATM 41 O UNK 0 5.739 -4.997 1.708 0.00 0.00 O+0 HETATM 42 C UNK 0 6.578 -4.310 2.651 0.00 0.00 C+0 HETATM 43 O UNK 0 7.935 -4.360 2.220 0.00 0.00 O+0 HETATM 44 C UNK 0 8.864 -3.748 3.125 0.00 0.00 C+0 HETATM 45 C UNK 0 8.765 -2.225 3.066 0.00 0.00 C+0 HETATM 46 C UNK 0 8.761 -4.336 4.550 0.00 0.00 C+0 HETATM 47 O UNK 0 9.256 -5.685 4.551 0.00 0.00 O+0 HETATM 48 C UNK 0 7.317 -4.377 5.060 0.00 0.00 C+0 HETATM 49 O UNK 0 6.861 -3.058 5.386 0.00 0.00 O+0 HETATM 50 C UNK 0 6.393 -5.008 4.014 0.00 0.00 C+0 HETATM 51 O UNK 0 5.030 -4.900 4.477 0.00 0.00 O+0 HETATM 52 C UNK 0 4.693 -4.447 -1.886 0.00 0.00 C+0 HETATM 53 O UNK 0 5.864 -4.726 -2.656 0.00 0.00 O+0 HETATM 54 C UNK 0 3.452 -4.963 -2.602 0.00 0.00 C+0 HETATM 55 O UNK 0 3.411 -4.461 -3.950 0.00 0.00 O+0 HETATM 56 C UNK 0 2.192 -4.550 -1.840 0.00 0.00 C+0 HETATM 57 O UNK 0 1.121 -5.429 -2.220 0.00 0.00 O+0 HETATM 58 C UNK 0 2.830 -3.373 2.611 0.00 0.00 C+0 HETATM 59 O UNK 0 2.990 -4.802 2.666 0.00 0.00 O+0 HETATM 60 C UNK 0 2.196 -2.945 3.942 0.00 0.00 C+0 HETATM 61 O UNK 0 3.243 -2.866 4.933 0.00 0.00 O+0 HETATM 62 C UNK 0 -2.215 -1.580 4.362 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.984 -0.918 3.221 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.143 0.629 3.393 0.00 0.00 C+0 HETATM 65 C UNK 0 -4.509 0.905 4.068 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.066 1.299 1.967 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.198 0.850 0.999 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.117 1.504 -0.393 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.029 3.034 -0.299 0.00 0.00 C+0 HETATM 70 C UNK 0 -5.364 3.589 0.259 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.598 3.727 -1.626 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.667 4.302 -2.560 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.872 3.446 -3.805 0.00 0.00 C+0 HETATM 74 H UNK 0 -4.734 6.688 -5.966 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.059 8.410 -6.229 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.502 7.719 -6.702 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.244 9.021 -4.640 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.403 8.566 -2.596 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.644 8.718 -3.832 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.989 6.784 -2.267 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.915 6.311 -3.969 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.906 6.894 -4.945 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.103 7.359 -3.261 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.820 4.989 -1.657 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.361 5.480 0.890 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.632 5.218 0.650 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.917 2.889 0.158 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.825 3.279 2.494 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.799 2.893 2.418 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.654 4.343 2.931 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.727 3.176 4.770 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.988 3.012 4.879 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.304 0.957 5.387 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.386 0.578 3.058 0.00 0.00 H+0 HETATM 95 H UNK 0 0.104 0.916 4.698 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.465 -1.180 5.514 0.00 0.00 H+0 HETATM 97 H UNK 0 1.626 -1.034 4.756 0.00 0.00 H+0 HETATM 98 H UNK 0 2.686 -0.948 0.874 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.315 -1.244 1.311 0.00 0.00 H+0 HETATM 100 H UNK 0 0.550 0.231 0.879 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.620 0.488 -0.901 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.235 -2.437 -1.519 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.559 -3.207 0.705 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.916 -3.515 0.136 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.223 -5.378 0.119 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.418 -3.237 -2.331 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.292 -4.573 -2.614 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.261 -1.218 -3.709 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.141 -2.798 -4.976 0.00 0.00 H+0 HETATM 110 H UNK 0 0.651 -0.730 -2.986 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.642 0.606 -4.298 0.00 0.00 H+0 HETATM 112 H UNK 0 1.003 -3.381 1.444 0.00 0.00 H+0 HETATM 113 H UNK 0 1.505 -4.982 0.158 0.00 0.00 H+0 HETATM 114 H UNK 0 5.250 -6.106 -0.621 0.00 0.00 H+0 HETATM 115 H UNK 0 5.258 -3.316 0.610 0.00 0.00 H+0 HETATM 116 H UNK 0 6.680 -4.218 0.023 0.00 0.00 H+0 HETATM 117 H UNK 0 6.227 -3.273 2.709 0.00 0.00 H+0 HETATM 118 H UNK 0 9.852 -4.010 2.727 0.00 0.00 H+0 HETATM 119 H UNK 0 8.897 -1.882 2.033 0.00 0.00 H+0 HETATM 120 H UNK 0 9.537 -1.759 3.686 0.00 0.00 H+0 HETATM 121 H UNK 0 7.792 -1.848 3.390 0.00 0.00 H+0 HETATM 122 H UNK 0 9.390 -3.758 5.236 0.00 0.00 H+0 HETATM 123 H UNK 0 10.138 -5.682 4.140 0.00 0.00 H+0 HETATM 124 H UNK 0 7.258 -4.963 5.985 0.00 0.00 H+0 HETATM 125 H UNK 0 5.910 -3.155 5.599 0.00 0.00 H+0 HETATM 126 H UNK 0 6.619 -6.076 3.915 0.00 0.00 H+0 HETATM 127 H UNK 0 4.488 -5.293 3.753 0.00 0.00 H+0 HETATM 128 H UNK 0 4.635 -3.355 -1.795 0.00 0.00 H+0 HETATM 129 H UNK 0 5.591 -4.716 -3.595 0.00 0.00 H+0 HETATM 130 H UNK 0 3.505 -6.054 -2.707 0.00 0.00 H+0 HETATM 131 H UNK 0 3.308 -3.492 -3.919 0.00 0.00 H+0 HETATM 132 H UNK 0 1.874 -3.547 -2.150 0.00 0.00 H+0 HETATM 133 H UNK 0 1.122 -5.468 -3.197 0.00 0.00 H+0 HETATM 134 H UNK 0 3.841 -2.959 2.531 0.00 0.00 H+0 HETATM 135 H UNK 0 3.442 -5.079 1.837 0.00 0.00 H+0 HETATM 136 H UNK 0 1.504 -3.714 4.307 0.00 0.00 H+0 HETATM 137 H UNK 0 3.711 -3.730 4.905 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.752 -1.404 5.301 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.194 -2.665 4.202 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.966 -1.397 3.123 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.450 -1.146 2.291 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.713 1.976 4.160 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.339 0.455 3.515 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.540 0.478 5.077 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.133 0.938 1.507 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.178 1.073 1.430 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.166 -0.237 0.863 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.236 1.114 -0.915 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.986 1.205 -0.992 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.396 4.684 0.251 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.562 3.276 1.287 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.212 3.228 -0.334 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.910 3.067 -2.172 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.632 4.370 -2.053 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.599 3.907 -4.480 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.940 3.299 -4.360 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.250 2.457 -3.527 0.00 0.00 H+0 CONECT 1 2 74 75 76 CONECT 2 3 7 1 77 CONECT 3 4 2 78 79 CONECT 4 3 5 80 81 CONECT 5 6 72 4 8 CONECT 6 7 5 CONECT 7 2 6 82 83 CONECT 8 9 5 CONECT 9 71 8 10 84 CONECT 10 9 11 85 86 CONECT 11 69 10 12 87 CONECT 12 13 11 66 88 CONECT 13 14 12 89 90 CONECT 14 15 13 91 92 CONECT 15 16 64 14 93 CONECT 16 17 15 94 95 CONECT 17 62 16 18 96 CONECT 18 17 19 CONECT 19 60 20 18 97 CONECT 20 21 19 CONECT 21 35 20 22 98 CONECT 22 23 21 99 100 CONECT 23 22 24 CONECT 24 33 25 23 101 CONECT 25 26 24 CONECT 26 29 25 27 102 CONECT 27 28 26 103 104 CONECT 28 27 105 CONECT 29 31 26 30 106 CONECT 30 29 107 CONECT 31 33 29 32 108 CONECT 32 31 109 CONECT 33 24 31 34 110 CONECT 34 33 111 CONECT 35 58 21 36 112 CONECT 36 35 37 CONECT 37 38 56 36 113 CONECT 38 39 37 CONECT 39 38 52 40 114 CONECT 40 41 39 115 116 CONECT 41 40 42 CONECT 42 50 43 41 117 CONECT 43 42 44 CONECT 44 43 46 45 118 CONECT 45 44 119 120 121 CONECT 46 48 44 47 122 CONECT 47 46 123 CONECT 48 46 50 49 124 CONECT 49 48 125 CONECT 50 48 42 51 126 CONECT 51 50 127 CONECT 52 53 54 39 128 CONECT 53 52 129 CONECT 54 55 56 52 130 CONECT 55 54 131 CONECT 56 57 37 54 132 CONECT 57 56 133 CONECT 58 60 35 59 134 CONECT 59 58 135 CONECT 60 19 58 61 136 CONECT 61 60 137 CONECT 62 17 63 138 139 CONECT 63 62 64 140 141 CONECT 64 63 15 66 65 CONECT 65 64 142 143 144 CONECT 66 64 67 12 145 CONECT 67 66 68 146 147 CONECT 68 69 67 148 149 CONECT 69 11 71 68 70 CONECT 70 69 150 151 152 CONECT 71 72 9 69 153 CONECT 72 71 5 73 154 CONECT 73 72 155 156 157 CONECT 74 1 CONECT 75 1 CONECT 76 1 CONECT 77 2 CONECT 78 3 CONECT 79 3 CONECT 80 4 CONECT 81 4 CONECT 82 7 CONECT 83 7 CONECT 84 9 CONECT 85 10 CONECT 86 10 CONECT 87 11 CONECT 88 12 CONECT 89 13 CONECT 90 13 CONECT 91 14 CONECT 92 14 CONECT 93 15 CONECT 94 16 CONECT 95 16 CONECT 96 17 CONECT 97 19 CONECT 98 21 CONECT 99 22 CONECT 100 22 CONECT 101 24 CONECT 102 26 CONECT 103 27 CONECT 104 27 CONECT 105 28 CONECT 106 29 CONECT 107 30 CONECT 108 31 CONECT 109 32 CONECT 110 33 CONECT 111 34 CONECT 112 35 CONECT 113 37 CONECT 114 39 CONECT 115 40 CONECT 116 40 CONECT 117 42 CONECT 118 44 CONECT 119 45 CONECT 120 45 CONECT 121 45 CONECT 122 46 CONECT 123 47 CONECT 124 48 CONECT 125 49 CONECT 126 50 CONECT 127 51 CONECT 128 52 CONECT 129 53 CONECT 130 54 CONECT 131 55 CONECT 132 56 CONECT 133 57 CONECT 134 58 CONECT 135 59 CONECT 136 60 CONECT 137 61 CONECT 138 62 CONECT 139 62 CONECT 140 63 CONECT 141 63 CONECT 142 65 CONECT 143 65 CONECT 144 65 CONECT 145 66 CONECT 146 67 CONECT 147 67 CONECT 148 68 CONECT 149 68 CONECT 150 70 CONECT 151 70 CONECT 152 70 CONECT 153 71 CONECT 154 72 CONECT 155 73 CONECT 156 73 CONECT 157 73 MASTER 0 0 0 0 0 0 0 0 157 0 332 0 END SMILES for NP0032107 (racemoside A)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])[C@]7([H])O[C@@]8(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]([H])(C([H])([H])[H])[C@]7([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]45[H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0032107 (racemoside A)InChI=1S/C51H84O22/c1-20-8-13-51(66-17-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-47-43(63)39(59)44(31(71-47)19-65-46-41(61)37(57)34(54)29(16-52)69-46)72-48-42(62)38(58)35(55)30(70-48)18-64-45-40(60)36(56)33(53)22(3)67-45/h20-48,52-63H,6-19H2,1-5H3/t20-,21-,22-,23+,24+,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51+/m0/s1 3D Structure for NP0032107 (racemoside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H84O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1049.2110 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1048.54542 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'R,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'R,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])[C@]7([H])O[C@@]8(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]([H])(C([H])([H])[H])[C@]7([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]45[H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H84O22/c1-20-8-13-51(66-17-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-47-43(63)39(59)44(31(71-47)19-65-46-41(61)37(57)34(54)29(16-52)69-46)72-48-42(62)38(58)35(55)30(70-48)18-64-45-40(60)36(56)33(53)22(3)67-45/h20-48,52-63H,6-19H2,1-5H3/t20-,21-,22-,23+,24+,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SJWPDTJDCFSPLW-PIWWHYMDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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