Showing NP-Card for 26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate (NP0335074)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-10 23:46:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-10 23:46:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0335074 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on 26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0335074 (26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)
Mrv2104 05262302182D
59 64 0 0 0 0 999 V2000
9.8890 0.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9017 1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1264 1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1580 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4662 0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9503 0.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9215 -2.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7336 -1.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1602 -1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4774 -1.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7609 0.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5776 -1.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3261 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5745 0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9398 5.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5362 1.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5781 0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0845 1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4373 0.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3408 -0.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3897 -1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0458 -0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0139 -1.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9309 -0.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8261 -1.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2545 0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7624 0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1226 5.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2253 1.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1382 -0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4821 -0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8117 6.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7317 2.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9945 6.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4208 3.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4881 5.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6035 3.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7736 2.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7990 4.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0972 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1064 -0.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6700 -0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4462 5.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8344 -0.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2336 -1.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5654 -0.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2306 0.8721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4185 0.7268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3181 6.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5489 2.4214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6836 7.0065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9271 3.9498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6709 5.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9563 2.3344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0299 0.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6162 4.7140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4081 1.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2926 4.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2799 2.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
10 9 1 0 0 0 0
17 1 1 0 0 0 0
17 11 1 0 0 0 0
18 2 1 0 0 0 0
18 17 2 0 0 0 0
19 3 1 0 0 0 0
20 4 1 0 0 0 0
21 7 2 0 0 0 0
21 12 1 0 0 0 0
22 12 1 0 0 0 0
22 13 1 0 0 0 0
23 8 1 0 0 0 0
24 9 1 0 0 0 0
24 19 1 0 0 0 0
25 10 1 0 0 0 0
25 23 1 0 0 0 0
26 11 1 0 0 0 0
26 19 1 0 0 0 0
27 14 1 0 0 0 0
28 15 1 0 0 0 0
29 16 1 0 0 0 0
30 13 1 0 0 0 0
31 23 1 0 0 0 0
31 27 1 0 0 0 0
32 28 1 0 0 0 0
33 29 1 0 0 0 0
34 32 1 0 0 0 0
35 33 1 0 0 0 0
36 34 1 0 0 0 0
37 35 1 0 0 0 0
38 18 1 0 0 0 0
39 36 1 0 0 0 0
40 37 1 0 0 0 0
41 5 1 0 0 0 0
41 14 1 0 0 0 0
41 24 1 0 0 0 0
41 25 1 0 0 0 0
42 6 1 0 0 0 0
42 21 1 0 0 0 0
42 30 1 0 0 0 0
42 31 1 0 0 0 0
43 15 1 0 0 0 0
44 20 2 0 0 0 0
45 22 1 0 0 0 0
46 26 1 0 0 0 0
47 27 1 0 0 0 0
48 30 1 0 0 0 0
49 32 1 0 0 0 0
50 33 1 0 0 0 0
51 34 1 0 0 0 0
52 35 1 0 0 0 0
53 36 1 0 0 0 0
54 38 2 0 0 0 0
55 16 1 0 0 0 0
55 20 1 0 0 0 0
56 28 1 0 0 0 0
56 39 1 0 0 0 0
57 29 1 0 0 0 0
57 40 1 0 0 0 0
58 37 1 0 0 0 0
58 39 1 0 0 0 0
59 38 1 0 0 0 0
59 40 1 0 0 0 0
M END
3D MOL for NP0335074 (26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)3D SDF for NP0335074 (26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)
Mrv2104 05262302182D
59 64 0 0 0 0 999 V2000
9.8890 0.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9017 1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1264 1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1580 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4662 0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9503 0.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9215 -2.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7336 -1.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1602 -1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4774 -1.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7609 0.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5776 -1.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3261 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5745 0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9398 5.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5362 1.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5781 0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0845 1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4373 0.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3408 -0.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3897 -1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0458 -0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0139 -1.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9309 -0.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8261 -1.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2545 0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7624 0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1226 5.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2253 1.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1382 -0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4821 -0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8117 6.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7317 2.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9945 6.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4208 3.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4881 5.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6035 3.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7736 2.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7990 4.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0972 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1064 -0.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6700 -0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4462 5.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8344 -0.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2336 -1.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5654 -0.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2306 0.8721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4185 0.7268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3181 6.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5489 2.4214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6836 7.0065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9271 3.9498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6709 5.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9563 2.3344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0299 0.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6162 4.7140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4081 1.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2926 4.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2799 2.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
10 9 1 0 0 0 0
17 1 1 0 0 0 0
17 11 1 0 0 0 0
18 2 1 0 0 0 0
18 17 2 0 0 0 0
19 3 1 0 0 0 0
20 4 1 0 0 0 0
21 7 2 0 0 0 0
21 12 1 0 0 0 0
22 12 1 0 0 0 0
22 13 1 0 0 0 0
23 8 1 0 0 0 0
24 9 1 0 0 0 0
24 19 1 0 0 0 0
25 10 1 0 0 0 0
25 23 1 0 0 0 0
26 11 1 0 0 0 0
26 19 1 0 0 0 0
27 14 1 0 0 0 0
28 15 1 0 0 0 0
29 16 1 0 0 0 0
30 13 1 0 0 0 0
31 23 1 0 0 0 0
31 27 1 0 0 0 0
32 28 1 0 0 0 0
33 29 1 0 0 0 0
34 32 1 0 0 0 0
35 33 1 0 0 0 0
36 34 1 0 0 0 0
37 35 1 0 0 0 0
38 18 1 0 0 0 0
39 36 1 0 0 0 0
40 37 1 0 0 0 0
41 5 1 0 0 0 0
41 14 1 0 0 0 0
41 24 1 0 0 0 0
41 25 1 0 0 0 0
42 6 1 0 0 0 0
42 21 1 0 0 0 0
42 30 1 0 0 0 0
42 31 1 0 0 0 0
43 15 1 0 0 0 0
44 20 2 0 0 0 0
45 22 1 0 0 0 0
46 26 1 0 0 0 0
47 27 1 0 0 0 0
48 30 1 0 0 0 0
49 32 1 0 0 0 0
50 33 1 0 0 0 0
51 34 1 0 0 0 0
52 35 1 0 0 0 0
53 36 1 0 0 0 0
54 38 2 0 0 0 0
55 16 1 0 0 0 0
55 20 1 0 0 0 0
56 28 1 0 0 0 0
56 39 1 0 0 0 0
57 29 1 0 0 0 0
57 40 1 0 0 0 0
58 37 1 0 0 0 0
58 39 1 0 0 0 0
59 38 1 0 0 0 0
59 40 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335074
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C
> <INCHI_IDENTIFIER>
InChI=1/C42H66O17/c1-17(11-26(46)19(3)24-9-10-25-23-8-7-21-12-22(45)13-30(48)42(21,6)31(23)27(47)14-41(24,25)5)18(2)38(54)59-40-37(35(52)33(50)29(57-40)16-55-20(4)44)58-39-36(53)34(51)32(49)28(15-43)56-39/h7,19,22-37,39-40,43,45-53H,8-16H2,1-6H3/b18-17-
> <INCHI_KEY>
CRRPFFTZRFACDM-ZCXUNETKNA-N
> <FORMULA>
C42H66O17
> <MOLECULAR_WEIGHT>
842.973
> <EXACT_MASS>
842.430000665
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
125
> <JCHEM_AVERAGE_POLARIZABILITY>
88.63974054844705
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-[(acetyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl (2Z)-5-hydroxy-2,3-dimethyl-6-{7,9,10-trihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}hept-2-enoate
> <JCHEM_LOGP>
-1.1432162423333343
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.697382673462782
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.088752481046036
> <JCHEM_PKA_STRONGEST_BASIC>
-2.846706124604802
> <JCHEM_POLAR_SURFACE_AREA>
282.59
> <JCHEM_REFRACTIVITY>
206.11860000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
6-[(acetyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl (2Z)-5-hydroxy-2,3-dimethyl-6-{7,9,10-trihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl}hept-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0335074 (26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)PDB for NP0335074 (26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)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 18.459 0.078 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 20.350 2.510 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 13.303 2.137 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 24.562 -0.765 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 12.070 0.930 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 7.374 0.179 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 7.320 -3.895 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 8.836 -3.624 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 13.366 -1.985 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 12.091 -2.849 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 16.354 1.715 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.812 -2.988 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.342 -0.363 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 10.406 0.722 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 26.021 9.805 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 23.401 2.088 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 17.879 1.505 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 18.824 2.720 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 13.883 0.710 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 23.036 -0.554 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.327 -2.717 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 3.819 -1.811 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 9.359 -2.175 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 12.938 -0.506 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 10.875 -1.904 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 15.408 0.499 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 8.890 0.451 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 24.496 10.015 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 22.821 3.515 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 5.858 -0.092 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 8.367 -0.998 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 23.915 11.442 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 23.766 4.731 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 22.390 11.652 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 23.185 6.157 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 21.444 10.437 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 21.660 6.368 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 18.244 4.147 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 22.025 9.010 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 20.715 5.152 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 11.399 -0.456 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 6.851 -1.269 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 26.966 11.020 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 22.091 -1.770 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 2.303 -2.082 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 15.989 -0.927 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 7.897 1.628 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 6.381 1.357 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 24.860 12.657 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 25.291 4.520 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 21.809 13.079 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 24.131 7.373 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 19.919 10.647 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 16.718 4.358 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 22.456 0.873 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 23.550 8.799 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 21.295 3.725 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 21.080 7.794 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 19.189 5.363 0.000 0.00 0.00 O+0 CONECT 1 17 CONECT 2 18 CONECT 3 19 CONECT 4 20 CONECT 5 41 CONECT 6 42 CONECT 7 8 21 CONECT 8 7 23 CONECT 9 10 24 CONECT 10 9 25 CONECT 11 17 26 CONECT 12 21 22 CONECT 13 22 30 CONECT 14 27 41 CONECT 15 28 43 CONECT 16 29 55 CONECT 17 1 11 18 CONECT 18 2 17 38 CONECT 19 3 24 26 CONECT 20 4 44 55 CONECT 21 7 12 42 CONECT 22 12 13 45 CONECT 23 8 25 31 CONECT 24 9 19 41 CONECT 25 10 23 41 CONECT 26 11 19 46 CONECT 27 14 31 47 CONECT 28 15 32 56 CONECT 29 16 33 57 CONECT 30 13 42 48 CONECT 31 23 27 42 CONECT 32 28 34 49 CONECT 33 29 35 50 CONECT 34 32 36 51 CONECT 35 33 37 52 CONECT 36 34 39 53 CONECT 37 35 40 58 CONECT 38 18 54 59 CONECT 39 36 56 58 CONECT 40 37 57 59 CONECT 41 5 14 24 25 CONECT 42 6 21 30 31 CONECT 43 15 CONECT 44 20 CONECT 45 22 CONECT 46 26 CONECT 47 27 CONECT 48 30 CONECT 49 32 CONECT 50 33 CONECT 51 34 CONECT 52 35 CONECT 53 36 CONECT 54 38 CONECT 55 16 20 CONECT 56 28 39 CONECT 57 29 40 CONECT 58 37 39 CONECT 59 38 40 MASTER 0 0 0 0 0 0 0 0 59 0 128 0 END 3D PDB for NP0335074 (26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)SMILES for NP0335074 (26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C INCHI for NP0335074 (26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)InChI=1/C42H66O17/c1-17(11-26(46)19(3)24-9-10-25-23-8-7-21-12-22(45)13-30(48)42(21,6)31(23)27(47)14-41(24,25)5)18(2)38(54)59-40-37(35(52)33(50)29(57-40)16-55-20(4)44)58-39-36(53)34(51)32(49)28(15-43)56-39/h7,19,22-37,39-40,43,45-53H,8-16H2,1-6H3/b18-17- Structure for NP0335074 (26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate)
3D Structure for NP0335074 (26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C42H66O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 842.9730 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 842.43000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-[(acetyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl (2Z)-5-hydroxy-2,3-dimethyl-6-{7,9,10-trihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}hept-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-[(acetyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl (2Z)-5-hydroxy-2,3-dimethyl-6-{7,9,10-trihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl}hept-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C42H66O17/c1-17(11-26(46)19(3)24-9-10-25-23-8-7-21-12-22(45)13-30(48)42(21,6)31(23)27(47)14-41(24,25)5)18(2)38(54)59-40-37(35(52)33(50)29(57-40)16-55-20(4)44)58-39-36(53)34(51)32(49)28(15-43)56-39/h7,19,22-37,39-40,43,45-53H,8-16H2,1-6H3/b18-17- | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CRRPFFTZRFACDM-ZCXUNETKNA-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
