Showing NP-Card for Glucoconvallatoxoloside (NP0335480)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 01:48:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 01:48:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0335480 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Glucoconvallatoxoloside | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0335480 (Glucoconvallatoxoloside)
Mrv2104 05262304202D
61 68 0 0 0 0 999 V2000
3.4813 -1.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2483 2.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8919 2.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4555 2.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4843 0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9423 1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3566 2.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0798 2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 0.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2594 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0439 2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6404 0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7934 -2.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4176 -2.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9900 3.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2677 2.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0131 -0.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2193 2.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1722 1.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7130 2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7358 1.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2040 1.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0737 -3.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2298 -2.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3242 3.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5419 -3.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8222 -4.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3570 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3222 -3.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6343 -4.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0767 0.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8540 -3.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8252 -0.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5101 -3.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2646 0.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1661 -4.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5737 -2.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8884 2.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5480 1.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8283 1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6081 1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0187 -2.2795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1373 -1.9392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7995 3.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1167 3.8338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2702 -3.6861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2904 -5.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1692 -0.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6025 -4.5574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9146 -5.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6086 1.0691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6661 -3.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1086 0.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4104 0.6540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6728 4.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7328 -0.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9843 1.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8858 -3.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7616 -2.2296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1055 -1.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9782 -4.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 4 1 0 0 0 0
8 3 1 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
17 1 1 0 0 0 0
18 11 2 0 0 0 0
18 15 1 0 0 0 0
19 3 1 0 0 0 0
19 12 1 0 0 0 0
20 6 1 0 0 0 0
20 18 1 0 0 0 0
21 4 1 0 0 0 0
22 5 1 0 0 0 0
22 21 1 0 0 0 0
23 13 1 0 0 0 0
24 14 1 0 0 0 0
25 11 1 0 0 0 0
26 23 1 0 0 0 0
27 26 1 0 0 0 0
30 27 1 0 0 0 0
31 28 1 0 0 0 0
32 29 1 0 0 0 0
33 17 1 0 0 0 0
33 28 1 0 0 0 0
34 24 1 0 0 0 0
34 29 1 0 0 0 0
35 31 1 0 0 0 0
36 30 1 0 0 0 0
37 32 1 0 0 0 0
38 2 1 0 0 0 0
38 7 1 0 0 0 0
38 20 1 0 0 0 0
39 8 1 0 0 0 0
39 16 1 0 0 0 0
39 21 1 0 0 0 0
40 9 1 0 0 0 0
40 12 1 0 0 0 0
40 39 1 0 0 0 0
41 10 1 0 0 0 0
41 22 1 0 0 0 0
41 38 1 0 0 0 0
42 13 1 0 0 0 0
43 14 1 0 0 0 0
44 16 1 0 0 0 0
45 25 2 0 0 0 0
46 26 1 0 0 0 0
47 27 1 0 0 0 0
48 28 1 0 0 0 0
49 29 1 0 0 0 0
50 30 1 0 0 0 0
51 31 1 0 0 0 0
52 32 1 0 0 0 0
53 40 1 0 0 0 0
54 41 1 0 0 0 0
55 15 1 0 0 0 0
55 25 1 0 0 0 0
56 17 1 0 0 0 0
56 35 1 0 0 0 0
57 19 1 0 0 0 0
57 35 1 0 0 0 0
58 23 1 0 0 0 0
58 36 1 0 0 0 0
59 24 1 0 0 0 0
59 37 1 0 0 0 0
60 33 1 0 0 0 0
60 37 1 0 0 0 0
61 34 1 0 0 0 0
61 36 1 0 0 0 0
M END
3D SDF for NP0335480 (Glucoconvallatoxoloside)
Mrv2104 05262304202D
61 68 0 0 0 0 999 V2000
3.4813 -1.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2483 2.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8919 2.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4555 2.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4843 0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9423 1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3566 2.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0798 2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 0.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2594 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0439 2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6404 0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7934 -2.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4176 -2.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9900 3.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2677 2.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0131 -0.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2193 2.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1722 1.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7130 2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7358 1.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2040 1.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0737 -3.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2298 -2.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3242 3.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5419 -3.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8222 -4.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3570 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3222 -3.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6343 -4.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0767 0.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8540 -3.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8252 -0.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5101 -3.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2646 0.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1661 -4.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5737 -2.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8884 2.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5480 1.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8283 1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6081 1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0187 -2.2795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1373 -1.9392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7995 3.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1167 3.8338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2702 -3.6861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2904 -5.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1692 -0.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6025 -4.5574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9146 -5.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6086 1.0691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6661 -3.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1086 0.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4104 0.6540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6728 4.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7328 -0.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9843 1.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8858 -3.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7616 -2.2296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1055 -1.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9782 -4.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 4 1 0 0 0 0
8 3 1 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
17 1 1 0 0 0 0
18 11 2 0 0 0 0
18 15 1 0 0 0 0
19 3 1 0 0 0 0
19 12 1 0 0 0 0
20 6 1 0 0 0 0
20 18 1 0 0 0 0
21 4 1 0 0 0 0
22 5 1 0 0 0 0
22 21 1 0 0 0 0
23 13 1 0 0 0 0
24 14 1 0 0 0 0
25 11 1 0 0 0 0
26 23 1 0 0 0 0
27 26 1 0 0 0 0
30 27 1 0 0 0 0
31 28 1 0 0 0 0
32 29 1 0 0 0 0
33 17 1 0 0 0 0
33 28 1 0 0 0 0
34 24 1 0 0 0 0
34 29 1 0 0 0 0
35 31 1 0 0 0 0
36 30 1 0 0 0 0
37 32 1 0 0 0 0
38 2 1 0 0 0 0
38 7 1 0 0 0 0
38 20 1 0 0 0 0
39 8 1 0 0 0 0
39 16 1 0 0 0 0
39 21 1 0 0 0 0
40 9 1 0 0 0 0
40 12 1 0 0 0 0
40 39 1 0 0 0 0
41 10 1 0 0 0 0
41 22 1 0 0 0 0
41 38 1 0 0 0 0
42 13 1 0 0 0 0
43 14 1 0 0 0 0
44 16 1 0 0 0 0
45 25 2 0 0 0 0
46 26 1 0 0 0 0
47 27 1 0 0 0 0
48 28 1 0 0 0 0
49 29 1 0 0 0 0
50 30 1 0 0 0 0
51 31 1 0 0 0 0
52 32 1 0 0 0 0
53 40 1 0 0 0 0
54 41 1 0 0 0 0
55 15 1 0 0 0 0
55 25 1 0 0 0 0
56 17 1 0 0 0 0
56 35 1 0 0 0 0
57 19 1 0 0 0 0
57 35 1 0 0 0 0
58 23 1 0 0 0 0
58 36 1 0 0 0 0
59 24 1 0 0 0 0
59 37 1 0 0 0 0
60 33 1 0 0 0 0
60 37 1 0 0 0 0
61 34 1 0 0 0 0
61 36 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335480
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1OC(OC2CCC3(CO)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1/C41H64O20/c1-17-33(60-37-32(52)29(49)34(24(14-43)59-37)61-36-30(50)27(47)26(46)23(13-42)58-36)28(48)31(51)35(56-17)57-19-3-8-39(16-44)21-4-7-38(2)20(18-11-25(45)55-15-18)6-10-41(38,54)22(21)5-9-40(39,53)12-19/h11,17,19-24,26-37,42-44,46-54H,3-10,12-16H2,1-2H3
> <INCHI_KEY>
MJMGVGSJSVKKJC-UHFFFAOYNA-N
> <FORMULA>
C41H64O20
> <MOLECULAR_WEIGHT>
876.943
> <EXACT_MASS>
876.399094461
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
125
> <JCHEM_AVERAGE_POLARIZABILITY>
91.02644306319979
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-{7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-3a,5a-dihydroxy-9a-(hydroxymethyl)-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-2,5-dihydrofuran-2-one
> <JCHEM_LOGP>
-3.711107311
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.780208153737451
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.877127776379648
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377575201405
> <JCHEM_POLAR_SURFACE_AREA>
324.44000000000005
> <JCHEM_REFRACTIVITY>
202.5960000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
4-{7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-3a,5a-dihydroxy-9a-(hydroxymethyl)-11a-methyl-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl}-5H-furan-2-one
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0335480 (Glucoconvallatoxoloside)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 6.498 -2.714 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.330 5.550 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 5.398 4.257 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.850 5.071 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.904 0.996 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.626 2.635 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.666 5.342 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 3.882 4.528 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 2.420 0.725 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.351 1.771 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.682 5.280 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.929 1.632 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 1.481 -4.526 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.513 -5.068 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.715 6.809 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 2.366 4.799 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 7.491 -1.536 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.143 5.330 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 5.921 2.809 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.198 4.114 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 1.373 3.622 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.381 2.445 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 2.004 -5.974 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 6.029 -5.339 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.205 6.728 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 1.012 -7.152 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 1.535 -8.600 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 10.000 -0.630 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 8.068 -7.059 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 3.051 -8.871 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 9.477 0.818 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.061 -5.881 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 9.007 -1.807 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.552 -6.788 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 7.961 1.089 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 4.043 -7.694 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 8.538 -4.433 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.658 4.164 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 2.890 3.351 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 3.413 1.903 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.135 2.716 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -0.035 -4.255 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 3.990 -3.620 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 3.359 5.977 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -7.685 7.156 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -0.504 -6.881 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 0.542 -9.777 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 11.516 -0.901 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 8.591 -8.507 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 3.574 -10.320 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 10.469 1.996 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 10.577 -6.153 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 3.936 0.454 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -0.766 1.221 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -4.989 7.674 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 6.968 -0.088 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 7.437 2.538 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 3.520 -6.245 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 7.022 -4.162 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 9.530 -3.256 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 5.559 -7.965 0.000 0.00 0.00 O+0 CONECT 1 17 CONECT 2 38 CONECT 3 8 19 CONECT 4 7 21 CONECT 5 9 22 CONECT 6 10 20 CONECT 7 4 38 CONECT 8 3 39 CONECT 9 5 40 CONECT 10 6 41 CONECT 11 18 25 CONECT 12 19 40 CONECT 13 23 42 CONECT 14 24 43 CONECT 15 18 55 CONECT 16 39 44 CONECT 17 1 33 56 CONECT 18 11 15 20 CONECT 19 3 12 57 CONECT 20 6 18 38 CONECT 21 4 22 39 CONECT 22 5 21 41 CONECT 23 13 26 58 CONECT 24 14 34 59 CONECT 25 11 45 55 CONECT 26 23 27 46 CONECT 27 26 30 47 CONECT 28 31 33 48 CONECT 29 32 34 49 CONECT 30 27 36 50 CONECT 31 28 35 51 CONECT 32 29 37 52 CONECT 33 17 28 60 CONECT 34 24 29 61 CONECT 35 31 56 57 CONECT 36 30 58 61 CONECT 37 32 59 60 CONECT 38 2 7 20 41 CONECT 39 8 16 21 40 CONECT 40 9 12 39 53 CONECT 41 10 22 38 54 CONECT 42 13 CONECT 43 14 CONECT 44 16 CONECT 45 25 CONECT 46 26 CONECT 47 27 CONECT 48 28 CONECT 49 29 CONECT 50 30 CONECT 51 31 CONECT 52 32 CONECT 53 40 CONECT 54 41 CONECT 55 15 25 CONECT 56 17 35 CONECT 57 19 35 CONECT 58 23 36 CONECT 59 24 37 CONECT 60 33 37 CONECT 61 34 36 MASTER 0 0 0 0 0 0 0 0 61 0 136 0 END SMILES for NP0335480 (Glucoconvallatoxoloside)CC1OC(OC2CCC3(CO)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O INCHI for NP0335480 (Glucoconvallatoxoloside)InChI=1/C41H64O20/c1-17-33(60-37-32(52)29(49)34(24(14-43)59-37)61-36-30(50)27(47)26(46)23(13-42)58-36)28(48)31(51)35(56-17)57-19-3-8-39(16-44)21-4-7-38(2)20(18-11-25(45)55-15-18)6-10-41(38,54)22(21)5-9-40(39,53)12-19/h11,17,19-24,26-37,42-44,46-54H,3-10,12-16H2,1-2H3 3D Structure for NP0335480 (Glucoconvallatoxoloside) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C41H64O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 876.9430 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 876.39909 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 4-{7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-3a,5a-dihydroxy-9a-(hydroxymethyl)-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-2,5-dihydrofuran-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 4-{7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-3a,5a-dihydroxy-9a-(hydroxymethyl)-11a-methyl-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl}-5H-furan-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC2CCC3(CO)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C41H64O20/c1-17-33(60-37-32(52)29(49)34(24(14-43)59-37)61-36-30(50)27(47)26(46)23(13-42)58-36)28(48)31(51)35(56-17)57-19-3-8-39(16-44)21-4-7-38(2)20(18-11-25(45)55-15-18)6-10-41(38,54)22(21)5-9-40(39,53)12-19/h11,17,19-24,26-37,42-44,46-54H,3-10,12-16H2,1-2H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MJMGVGSJSVKKJC-UHFFFAOYNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
