Showing NP-Card for (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] (NP0336250)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 05:23:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 05:23:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0336250 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside]. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0336250 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])
Mrv2104 05262307562D
70 74 0 0 0 0 999 V2000
-7.9965 -3.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2829 -3.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5692 -3.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8556 -3.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1419 -3.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4283 -3.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7147 -3.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0009 -3.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2873 -3.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5737 -3.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8600 -3.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9756 -1.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3331 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1305 -0.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3519 -1.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0433 -0.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6208 -1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5867 1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0618 1.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6493 2.5582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0618 3.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8896 3.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3076 2.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8896 1.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2994 1.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2994 3.9910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6493 3.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2616 -0.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8491 -0.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2616 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0893 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5073 -0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0893 -0.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4991 -1.6466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3323 -0.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4991 1.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8491 1.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5015 1.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7545 2.1994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0542 0.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8601 0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4143 0.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1599 -0.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7112 -1.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5197 -0.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7741 -0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2199 0.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0724 -1.4816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5812 0.0845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1326 -0.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 13 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 0 0 0 0
20 21 1 0 0 0 0
20 26 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 29 1 0 0 0 0
24 33 1 0 0 0 0
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30 31 1 0 0 0 0
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31 32 1 0 0 0 0
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64 65 2 0 0 0 0
65 66 1 0 0 0 0
65 68 1 0 0 0 0
66 67 2 0 0 0 0
66 69 1 0 0 0 0
69 70 1 0 0 0 0
M END
3D MOL for NP0336250 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])3D SDF for NP0336250 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])
Mrv2104 05262307562D
70 74 0 0 0 0 999 V2000
-7.9965 -3.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2829 -3.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5692 -3.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8556 -3.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1419 -3.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4283 -3.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7147 -3.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3331 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1305 -0.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3519 -1.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9992 -0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7081 -0.0983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1131 0.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0433 -0.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6208 -1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5867 -0.2744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9992 0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8270 0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2450 -0.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8270 -0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2367 -1.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0701 -0.2744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2367 1.1585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5867 1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0618 1.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6493 2.5582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0618 3.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8896 3.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3076 2.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8896 1.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2994 1.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1326 2.5582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2994 3.9910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6493 3.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2616 -0.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8491 -0.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2616 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0893 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5073 -0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0893 -0.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4991 -1.6466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3323 -0.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4991 1.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8491 1.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5015 1.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7545 2.1994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0542 0.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8601 0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4143 0.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1599 -0.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7112 -1.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5197 -0.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7741 -0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2199 0.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0724 -1.4816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5812 0.0845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1326 -0.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 13 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
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7 8 1 0 0 0 0
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10 11 1 0 0 0 0
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10 16 1 0 0 0 0
11 12 2 0 0 0 0
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17 18 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
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21 22 1 0 0 0 0
21 25 1 0 0 0 0
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23 24 1 0 0 0 0
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27 28 1 0 0 0 0
28 48 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 37 1 0 0 0 0
31 32 1 0 0 0 0
31 36 1 0 0 0 0
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32 35 1 0 0 0 0
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36 38 1 0 0 0 0
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38 43 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
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41 42 1 0 0 0 0
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42 43 1 0 0 0 0
42 45 1 0 0 0 0
43 44 1 0 0 0 0
48 49 1 0 0 0 0
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49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 57 1 0 0 0 0
51 52 1 0 0 0 0
51 56 1 0 0 0 0
52 53 1 0 0 0 0
52 55 1 0 0 0 0
53 54 1 0 0 0 0
56 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 67 1 0 0 0 0
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64 65 2 0 0 0 0
65 66 1 0 0 0 0
65 68 1 0 0 0 0
66 67 2 0 0 0 0
66 69 1 0 0 0 0
69 70 1 0 0 0 0
M END
> <DATABASE_ID>
NP0336250
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC(\C=C\C(=O)OC2C(C)OC(OCC3OC(OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)=CC=C1O
> <INCHI_IDENTIFIER>
InChI=1/C49H74O21/c1-10-49(8,20-12-15-24(4)14-11-13-23(2)3)70-48-44(69-47-41(60)38(57)43(27(7)65-47)68-46-39(58)35(54)33(52)25(5)63-46)36(55)34(53)31(66-48)22-62-45-40(59)37(56)42(26(6)64-45)67-32(51)19-17-28-16-18-29(50)30(21-28)61-9/h10,13,15-19,21,25-27,31,33-48,50,52-60H,1,11-12,14,20,22H2,2-9H3/b19-17+,24-15+
> <INCHI_KEY>
MMELJFGHYBXHPP-ZNPGHRJPNA-N
> <FORMULA>
C49H74O21
> <MOLECULAR_WEIGHT>
999.11
> <EXACT_MASS>
998.472259403
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
144
> <JCHEM_AVERAGE_POLARIZABILITY>
104.05241087108779
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-2-yl]methoxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
> <JCHEM_LOGP>
2.9372481756666677
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.77458899588412
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.862340099340692
> <JCHEM_PKA_STRONGEST_BASIC>
-3.676505475930466
> <JCHEM_POLAR_SURFACE_AREA>
311.66999999999996
> <JCHEM_REFRACTIVITY>
247.04310000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
6-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-2-yl]methoxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0336250 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])PDB for NP0336250 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])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 -14.927 -7.450 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -13.595 -6.682 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -12.263 -7.450 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -10.930 -6.682 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -9.598 -7.450 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -8.266 -6.682 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.934 -7.450 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.602 -6.682 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.270 -7.450 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.938 -6.682 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.605 -7.450 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.273 -6.682 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -13.595 -5.142 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.266 -5.142 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -3.708 -5.348 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -2.168 -5.348 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.310 -3.859 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.821 -3.474 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.410 -1.993 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.488 -0.897 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.977 -1.282 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.390 -2.766 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -5.930 -2.766 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -7.465 -1.842 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -5.055 -0.183 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 -2.078 0.587 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 0.081 -1.608 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 1.159 -2.707 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 -6.695 -0.512 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -7.465 0.828 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -9.010 0.828 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -9.791 -0.512 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -9.010 -1.842 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -9.775 -3.176 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 -11.331 -0.512 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 -9.775 2.163 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -6.695 2.163 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -11.315 3.446 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -10.545 4.775 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -11.315 6.115 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -12.861 6.115 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -13.641 4.775 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -12.861 3.446 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -13.626 2.111 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -15.181 4.775 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -13.626 7.450 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -10.545 7.450 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 2.355 -1.739 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 1.585 -0.409 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 2.355 0.930 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 3.900 0.930 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 4.680 -0.409 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 3.900 -1.739 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 4.665 -3.074 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 6.220 -0.409 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 4.665 2.265 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 1.585 2.265 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 6.536 2.637 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 7.008 4.106 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 7.568 1.498 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 9.072 1.816 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 10.107 0.671 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 9.632 -0.794 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 10.661 -1.942 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 12.170 -1.608 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 12.645 -0.160 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 11.610 0.989 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 13.202 -2.766 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 14.152 0.158 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 15.181 -0.987 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 13 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 14 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 15 16 CONECT 11 10 12 CONECT 12 11 CONECT 13 2 CONECT 14 6 CONECT 15 10 17 CONECT 16 10 CONECT 17 15 18 22 CONECT 18 17 19 CONECT 19 18 20 27 CONECT 20 19 21 26 CONECT 21 20 22 25 CONECT 22 17 21 23 CONECT 23 22 24 CONECT 24 23 29 33 CONECT 25 21 CONECT 26 20 CONECT 27 19 28 CONECT 28 27 48 CONECT 29 24 30 CONECT 30 29 31 37 CONECT 31 30 32 36 CONECT 32 31 33 35 CONECT 33 24 32 34 CONECT 34 33 CONECT 35 32 CONECT 36 31 38 CONECT 37 30 CONECT 38 36 39 43 CONECT 39 38 40 CONECT 40 39 41 47 CONECT 41 40 42 46 CONECT 42 41 43 45 CONECT 43 38 42 44 CONECT 44 43 CONECT 45 42 CONECT 46 41 CONECT 47 40 CONECT 48 28 49 53 CONECT 49 48 50 CONECT 50 49 51 57 CONECT 51 50 52 56 CONECT 52 51 53 55 CONECT 53 48 52 54 CONECT 54 53 CONECT 55 52 CONECT 56 51 58 CONECT 57 50 CONECT 58 56 59 60 CONECT 59 58 CONECT 60 58 61 CONECT 61 60 62 CONECT 62 61 63 67 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 68 CONECT 66 65 67 69 CONECT 67 62 66 CONECT 68 65 CONECT 69 66 70 CONECT 70 69 MASTER 0 0 0 0 0 0 0 0 70 0 148 0 END 3D PDB for NP0336250 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])SMILES for NP0336250 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])COC1=CC(\C=C\C(=O)OC2C(C)OC(OCC3OC(OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)=CC=C1O INCHI for NP0336250 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])InChI=1/C49H74O21/c1-10-49(8,20-12-15-24(4)14-11-13-23(2)3)70-48-44(69-47-41(60)38(57)43(27(7)65-47)68-46-39(58)35(54)33(52)25(5)63-46)36(55)34(53)31(66-48)22-62-45-40(59)37(56)42(26(6)64-45)67-32(51)19-17-28-16-18-29(50)30(21-28)61-9/h10,13,15-19,21,25-27,31,33-48,50,52-60H,1,11-12,14,20,22H2,2-9H3/b19-17+,24-15+ Structure for NP0336250 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])
3D Structure for NP0336250 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside]) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C49H74O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 999.1100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 998.47226 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-2-yl]methoxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-2-yl]methoxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC(\C=C\C(=O)OC2C(C)OC(OCC3OC(OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)=CC=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C49H74O21/c1-10-49(8,20-12-15-24(4)14-11-13-23(2)3)70-48-44(69-47-41(60)38(57)43(27(7)65-47)68-46-39(58)35(54)33(52)25(5)63-46)36(55)34(53)31(66-48)22-62-45-40(59)37(56)42(26(6)64-45)67-32(51)19-17-28-16-18-29(50)30(21-28)61-9/h10,13,15-19,21,25-27,31,33-48,50,52-60H,1,11-12,14,20,22H2,2-9H3/b19-17+,24-15+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MMELJFGHYBXHPP-ZNPGHRJPNA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
