Showing NP-Card for 38-{[(6-{[2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-37-hydroxy-17-methyloctapentacont-15-enoic acid (NP0275762)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-09-08 23:36:53 UTC | |||||||||||||||
| Updated at | 2022-09-08 23:36:53 UTC | |||||||||||||||
| NP-MRD ID | NP0275762 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | 38-{[(6-{[2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-37-hydroxy-17-methyloctapentacont-15-enoic acid | |||||||||||||||
| Description | 38-{[(6-{[2,6,10,14,19,23-Hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-37-hydroxy-17-methyloctapentacont-15-enoic acid belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. 38-{[(6-{[2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-37-hydroxy-17-methyloctapentacont-15-enoic acid is found in Chloroflexus aurantiacus. Based on a literature review very few articles have been published on 38-{[(6-{[2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-37-hydroxy-17-methyloctapentacont-15-enoic acid. | |||||||||||||||
| Structure |  MOL for NP0275762 (38-{[(6-{[2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-37-hydroxy-17-methyloctapentacont-15-enoic acid)
Mrv1652309092201362D
117118 0 0 0 0 999 V2000
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M END
3D MOL for NP0275762 (38-{[(6-{[2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-37-hydroxy-17-methyloctapentacont-15-enoic acid)3D SDF for NP0275762 (38-{[(6-{[2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-37-hydroxy-17-methyloctapentacont-15-enoic acid)
Mrv1652309092201362D
117118 0 0 0 0 999 V2000
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10.4701 -35.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5379 -34.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2839 -34.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3517 -33.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0976 -32.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1655 -32.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9114 -31.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9792 -30.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5896 -32.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5218 -33.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1999 -33.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1321 -34.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8102 -34.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7424 -35.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4206 -36.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3527 -36.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0309 -37.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9631 -38.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6412 -38.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5734 -39.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2516 -39.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1837 -40.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8619 -41.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7941 -42.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4722 -42.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0481 -42.4512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 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 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
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
38 39 1 4 0 0 0
39 40 2 0 0 0 0
40 41 1 4 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
43 44 1 4 0 0 0
44 45 2 0 0 0 0
45 46 1 4 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
48 49 1 4 0 0 0
49 50 2 0 0 0 0
50 51 1 4 0 0 0
51 52 2 0 0 0 0
52 53 1 4 0 0 0
54 52 1 4 0 0 0
54 55 2 0 0 0 0
56 55 1 4 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
59 57 1 4 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
61 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
28 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
26 75 1 0 0 0 0
75 76 1 0 0 0 0
21 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
100 98 1 4 0 0 0
100101 2 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115116 2 0 0 0 0
115117 1 0 0 0 0
M END
> <DATABASE_ID>
NP0275762
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCCCC(C)C=CCCCCCCCCCCCCCC(O)=O)C(=O)OCC1OC(OC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)C)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C106H180O11/c1-13-14-15-16-17-18-19-20-21-22-25-28-33-38-43-48-53-58-78-94(97(108)79-59-54-49-44-39-34-29-26-23-24-27-31-36-41-46-51-56-67-87(2)68-57-52-47-42-37-32-30-35-40-45-50-55-60-80-99(109)110)103(114)115-86-98-100(111)101(112)102(113)104(116-98)117-106(11,12)84-66-77-91(6)75-64-74-90(5)73-63-71-88(3)69-61-62-70-89(4)72-65-76-92(7)81-82-95-93(8)96(107)83-85-105(95,9)10/h57,61-65,68-76,81-82,87,94,97-98,100-102,104,108,111-113H,13-56,58-60,66-67,77-80,83-86H2,1-12H3,(H,109,110)
> <INCHI_KEY>
WSONLVKEEHVXQK-UHFFFAOYSA-N
> <FORMULA>
C106H180O11
> <MOLECULAR_WEIGHT>
1630.595
> <EXACT_MASS>
1629.352566616
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
297
> <JCHEM_AVERAGE_POLARIZABILITY>
214.68862984523616
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
38-[(6-{[2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl carboxy]-37-hydroxy-17-methyloctapentacont-15-enoic acid
> <JCHEM_LOGP>
31.53427096733333
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.210372469724069
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019631757731
> <JCHEM_PKA_STRONGEST_BASIC>
-2.931822510986575
> <JCHEM_POLAR_SURFACE_AREA>
180.04999999999998
> <JCHEM_REFRACTIVITY>
509.05549999999977
> <JCHEM_ROTATABLE_BOND_COUNT>
75
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
38-[(6-{[2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl carboxy]-37-hydroxy-17-methyloctapentacont-15-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0275762 (38-{[(6-{[2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-37-hydroxy-17-methyloctapentacont-15-enoic acid)PDB for NP0275762 (38-{[(6-{[2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-37-hydroxy-17-methyloctapentacont-15-enoic acid)HEADER PROTEIN 09-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 09-SEP-22 0 HETATM 1 C UNK 0 -3.874 -57.755 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.001 -59.290 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.735 -60.167 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.862 -61.702 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.596 -62.579 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.722 -64.114 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.457 -64.991 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.583 -66.525 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.683 -67.402 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 0.556 -68.937 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 1.822 -69.814 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 1.695 -71.349 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 2.961 -72.226 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.835 -73.761 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.101 -74.638 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 3.974 -76.173 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 5.240 -77.050 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 5.113 -78.584 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 6.379 -79.462 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 6.253 -80.996 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 7.518 -81.873 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 7.392 -83.408 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 8.658 -84.285 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 5.999 -84.066 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 5.873 -85.601 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.480 -86.258 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 4.354 -87.793 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 2.961 -88.451 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 2.835 -89.986 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 1.442 -90.644 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 2.100 -92.036 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 0.784 -89.251 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 0.050 -91.301 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.077 -92.836 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.469 -93.494 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.596 -95.029 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.330 -95.906 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.988 -95.686 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.115 -97.221 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.507 -97.879 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.634 -99.414 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.368-100.291 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.026-100.072 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.153-101.606 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.545-102.264 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.672-103.799 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.406-104.676 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -9.065-104.457 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -9.191-105.991 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -10.584-106.649 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -10.710-108.184 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -12.103-108.842 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -13.368-107.965 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -12.229-110.377 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -13.622-111.034 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -13.748-112.569 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -15.141-113.227 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -16.407-112.350 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -15.267-114.762 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -14.001-115.639 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -14.128-117.173 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -12.862-118.050 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -11.470-117.393 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -12.989-119.585 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -11.723-120.462 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -14.381-120.243 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -15.647-119.366 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -15.520-117.831 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -17.050-117.651 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -16.226-116.463 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 1.695 -87.574 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 0.303 -88.232 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 1.822 -86.039 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 0.556 -85.162 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 3.214 -85.381 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 3.341 -83.847 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 8.911 -81.216 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 10.177 -82.093 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 9.037 -79.681 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 10.430 -79.023 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 10.556 -77.488 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 11.949 -76.830 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 12.076 -75.296 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 13.468 -74.638 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 13.595 -73.103 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 14.987 -72.445 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 15.114 -70.911 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 16.506 -70.253 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 16.633 -68.718 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 18.025 -68.060 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 18.152 -66.525 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 19.544 -65.868 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 19.671 -64.333 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 21.063 -63.675 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 21.190 -62.140 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 22.582 -61.483 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 22.709 -59.948 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 24.101 -59.290 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 24.228 -57.755 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 25.367 -60.167 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 25.241 -61.702 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 26.506 -62.579 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 26.380 -64.114 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 27.646 -64.991 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 27.519 -66.525 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 28.785 -67.402 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 28.658 -68.937 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 29.924 -69.814 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 29.798 -71.349 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 31.064 -72.226 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 30.937 -73.761 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 32.203 -74.638 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 32.076 -76.173 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 33.342 -77.050 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 33.216 -78.584 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 34.481 -79.462 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 31.823 -79.242 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 77 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 CONECT 26 25 27 75 CONECT 27 26 28 CONECT 28 27 29 71 CONECT 29 28 30 CONECT 30 29 31 32 33 CONECT 31 30 CONECT 32 30 CONECT 33 30 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 CONECT 60 59 61 CONECT 61 60 62 68 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 66 CONECT 65 64 CONECT 66 64 67 CONECT 67 66 68 CONECT 68 67 61 69 70 CONECT 69 68 CONECT 70 68 CONECT 71 28 72 73 CONECT 72 71 CONECT 73 71 74 75 CONECT 74 73 CONECT 75 73 26 76 CONECT 76 75 CONECT 77 21 78 79 CONECT 78 77 CONECT 79 77 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 90 CONECT 90 89 91 CONECT 91 90 92 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 101 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 107 CONECT 107 106 108 CONECT 108 107 109 CONECT 109 108 110 CONECT 110 109 111 CONECT 111 110 112 CONECT 112 111 113 CONECT 113 112 114 CONECT 114 113 115 CONECT 115 114 116 117 CONECT 116 115 CONECT 117 115 MASTER 0 0 0 0 0 0 0 0 117 0 236 0 END 3D PDB for NP0275762 (38-{[(6-{[2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-37-hydroxy-17-methyloctapentacont-15-enoic acid)SMILES for NP0275762 (38-{[(6-{[2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-37-hydroxy-17-methyloctapentacont-15-enoic acid)CCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCCCC(C)C=CCCCCCCCCCCCCCC(O)=O)C(=O)OCC1OC(OC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)C)C(O)C(O)C1O INCHI for NP0275762 (38-{[(6-{[2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-37-hydroxy-17-methyloctapentacont-15-enoic acid)InChI=1S/C106H180O11/c1-13-14-15-16-17-18-19-20-21-22-25-28-33-38-43-48-53-58-78-94(97(108)79-59-54-49-44-39-34-29-26-23-24-27-31-36-41-46-51-56-67-87(2)68-57-52-47-42-37-32-30-35-40-45-50-55-60-80-99(109)110)103(114)115-86-98-100(111)101(112)102(113)104(116-98)117-106(11,12)84-66-77-91(6)75-64-74-90(5)73-63-71-88(3)69-61-62-70-89(4)72-65-76-92(7)81-82-95-93(8)96(107)83-85-105(95,9)10/h57,61-65,68-76,81-82,87,94,97-98,100-102,104,108,111-113H,13-56,58-60,66-67,77-80,83-86H2,1-12H3,(H,109,110) Structure for NP0275762 (38-{[(6-{[2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-37-hydroxy-17-methyloctapentacont-15-enoic acid)
3D Structure for NP0275762 (38-{[(6-{[2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-37-hydroxy-17-methyloctapentacont-15-enoic acid) | |||||||||||||||
| Synonyms |
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| Chemical Formula | C106H180O11 | |||||||||||||||
| Average Mass | 1630.5950 Da | |||||||||||||||
| Monoisotopic Mass | 1629.35257 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | CCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCCCC(C)C=CCCCCCCCCCCCCCC(O)=O)C(=O)OCC1OC(OC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)C)C(O)C(O)C1O | |||||||||||||||
| InChI Identifier | InChI=1S/C106H180O11/c1-13-14-15-16-17-18-19-20-21-22-25-28-33-38-43-48-53-58-78-94(97(108)79-59-54-49-44-39-34-29-26-23-24-27-31-36-41-46-51-56-67-87(2)68-57-52-47-42-37-32-30-35-40-45-50-55-60-80-99(109)110)103(114)115-86-98-100(111)101(112)102(113)104(116-98)117-106(11,12)84-66-77-91(6)75-64-74-90(5)73-63-71-88(3)69-61-62-70-89(4)72-65-76-92(7)81-82-95-93(8)96(107)83-85-105(95,9)10/h57,61-65,68-76,81-82,87,94,97-98,100-102,104,108,111-113H,13-56,58-60,66-67,77-80,83-86H2,1-12H3,(H,109,110) | |||||||||||||||
| InChI Key | WSONLVKEEHVXQK-UHFFFAOYSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
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| Predicted Spectra | ||||||||||||||||
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| Species | ||||||||||||||||
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| Chemical Taxonomy | ||||||||||||||||
| Description | Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. | |||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||
| Class | Prenol lipids | |||||||||||||||
| Sub Class | Tetraterpenoids | |||||||||||||||
| Direct Parent | Xanthophylls | |||||||||||||||
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||
| External Descriptors | Not Available | |||||||||||||||
| 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 | 163063159 | |||||||||||||||
| PDB ID | Not Available | |||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||
| References | ||||||||||||||||
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